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

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

N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19304005) has the molecular formula C38H30N4O4S3 and a molecular weight of 702.88 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID	19304005
Molecular Formula	C38H30N4O4S3
Molecular Weight	702.88 g/mol
Exact Mass	702.14
IUPAC Name	N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILES	COc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4cccs4)NC(=O)c4ccccc4)c3)c3ccccc3)n2)cc1
InChI	InChI=1S/C38H30N4O4S3/c1-46-29-19-17-25(18-20-29)33-24-48-38(41-33)42-37(45)34(26-10-4-2-5-11-26)49-31-15-8-14-28(22-31)39-36(44)32(23-30-16-9-21-47-30)40-35(43)27-12-6-3-7-13-27/h2-24,34H,1H3,(H,39,44)(H,40,43)(H,41,42,45)/b32-23-
InChIKey	SGUGYUALKWEHSL-SJIPCVTESA-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-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19304005) is N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4cccs4)NC(=O)c4ccccc4)c3)c3ccccc3)n2)cc1.

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

The InChIKey is SGUGYUALKWEHSL-SJIPCVTESA-N. The full InChI is InChI=1S/C38H30N4O4S3/c1-46-29-19-17-25(18-20-29)33-24-48-38(41-33)42-37(45)34(26-10-4-2-5-11-26)49-31-15-8-14-28(22-31)39-36(44)32(23-30-16-9-21-47-30)40-35(43)27-12-6-3-7-13-27/h2-24,34H,1H3,(H,39,44)(H,40,43)(H,41,42,45)/b32-23-.

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

N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-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-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).