N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

About N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22192634) has the molecular formula C38H30N4O4S3 and a molecular weight of 702.88 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
PubChem CID	22192634
Molecular Formula	C38H30N4O4S3
Molecular Weight	702.88 g/mol
Exact Mass	702.14
IUPAC Name	N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILES	COc1ccccc1-c1csc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)c2ccccc2)n1
InChI	InChI=1S/C38H30N4O4S3/c1-46-33-15-9-8-14-30(33)32-24-48-38(41-32)42-37(45)34(26-10-4-2-5-11-26)49-29-18-16-28(17-19-29)39-36(44)31(22-25-20-21-47-23-25)40-35(43)27-12-6-3-7-13-27/h2-24,34H,1H3,(H,39,44)(H,40,43)(H,41,42,45)/b31-22-
InChIKey	RKOZIWSZMWUCFI-VAMRJTSQSA-N
XLogP	8.76
TPSA	109.42 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 22192634) is N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is COc1ccccc1-c1csc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)c2ccccc2)n1.

What is the InChIKey of N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is RKOZIWSZMWUCFI-VAMRJTSQSA-N. The full InChI is InChI=1S/C38H30N4O4S3/c1-46-33-15-9-8-14-30(33)32-24-48-38(41-32)42-37(45)34(26-10-4-2-5-11-26)49-29-18-16-28(17-19-29)39-36(44)31(22-25-20-21-47-23-25)40-35(43)27-12-6-3-7-13-27/h2-24,34H,1H3,(H,39,44)(H,40,43)(H,41,42,45)/b31-22-.

What are the key properties of N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 702.88 g/mol, XLogP of 8.76, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).