Geometry & MOs

Info

ID:

320563

PubChem CID:

126661737

Reduced:

SO27N37C122H181 (1)

Stoich.:

AB27C37D122E181 (1)

Weight, g/mol:

382.117356

ΔHf, kcal/mol:

-1127.78

Dipole, Da:

13.16

IP(EA), eV:

 -8.69(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-cyclohexa-1,3-dien-1-yl-N-[2-(thian-4-yl)phenyl]-1,3-thiazole-4-carboxamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)N3CCN(CC3)C4=CC5=C(C=C4)N=CN(C5=O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC6=CN=CN6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC8=CNC9=CC=CC=C98)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C

DOS

IR

Vibrations