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

C31H23ClN4O3S3 — CID 22192766

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

N-[(Z)-3-[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 22192766) has the molecular formula C31H23ClN4O3S3 and a molecular weight of 631.20 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22192766
• Molecular Formula: C31H23ClN4O3S3
• Molecular Weight: 631.20 g/mol
• Exact Mass: 630.06
• IUPAC Name: N-[(Z)-3-[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1)Nc1nc(-c2ccccc2Cl)cs1
• InChI: InChI=1S/C31H23ClN4O3S3/c32-25-11-5-4-10-24(25)27-18-42-31(35-27)36-28(37)19-41-22-14-12-21(13-15-22)33-30(39)26(17-23-9-6-16-40-23)34-29(38)20-7-2-1-3-8-20/h1-18H,19H2,(H,33,39)(H,34,38)(H,35,36,37)/b26-17-
• InChIKey: ZTLFALKOIYRMGK-ONUIUJJFSA-N
• XLogP: 7.67
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.20
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-3-[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 22192766) is N-[(Z)-3-[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1)Nc1nc(-c2ccccc2Cl)cs1.

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

The InChIKey is ZTLFALKOIYRMGK-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H23ClN4O3S3/c32-25-11-5-4-10-24(25)27-18-42-31(35-27)36-28(37)19-41-22-14-12-21(13-15-22)33-30(39)26(17-23-9-6-16-40-23)34-29(38)20-7-2-1-3-8-20/h1-18H,19H2,(H,33,39)(H,34,38)(H,35,36,37)/b26-17-.

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

N-[(Z)-3-[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 631.20 g/mol, XLogP of 7.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).