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

C29H22N4O3S4 — CID 19303968

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

N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19303968) has the molecular formula C29H22N4O3S4 and a molecular weight of 602.79 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19303968
• Molecular Formula: C29H22N4O3S4
• Molecular Weight: 602.79 g/mol
• Exact Mass: 602.06
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1)Nc1nc(-c2cccs2)cs1
• InChI: InChI=1S/C29H22N4O3S4/c34-26(33-29-32-24(17-40-29)25-12-6-14-38-25)18-39-21-10-4-9-20(15-21)30-28(36)23(16-22-11-5-13-37-22)31-27(35)19-7-2-1-3-8-19/h1-17H,18H2,(H,30,36)(H,31,35)(H,32,33,34)/b23-16-
• InChIKey: UKZVVLXHBULIMQ-KQWNVCNZSA-N
• XLogP: 7.07
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-oxo-3-[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19303968) is N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1)Nc1nc(-c2cccs2)cs1.

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

The InChIKey is UKZVVLXHBULIMQ-KQWNVCNZSA-N. The full InChI is InChI=1S/C29H22N4O3S4/c34-26(33-29-32-24(17-40-29)25-12-6-14-38-25)18-39-21-10-4-9-20(15-21)30-28(36)23(16-22-11-5-13-37-22)31-27(35)19-7-2-1-3-8-19/h1-17H,18H2,(H,30,36)(H,31,35)(H,32,33,34)/b23-16-.

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

N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 602.79 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).