N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H25Cl3N4O3S2 — CID 22191560

About N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191560) has the molecular formula C34H25Cl3N4O3S2 and a molecular weight of 708.09 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191560
• Molecular Formula: C34H25Cl3N4O3S2
• Molecular Weight: 708.09 g/mol
• Exact Mass: 706.04
• IUPAC Name: N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1nc(-c2ccccc2Cl)cs1
• InChI: InChI=1S/C34H25Cl3N4O3S2/c1-20(31(42)41-34-40-29(19-45-34)25-11-5-6-12-26(25)35)46-24-16-14-23(15-17-24)38-33(44)28(18-22-10-7-13-27(36)30(22)37)39-32(43)21-8-3-2-4-9-21/h2-20H,1H3,(H,38,44)(H,39,43)(H,40,41,42)/b28-18-
• InChIKey: PSDYHSZDXUMETF-VEILYXNESA-N
• XLogP: 9.30
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.09
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22191560) is N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1nc(-c2ccccc2Cl)cs1.

What is the InChIKey of N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is PSDYHSZDXUMETF-VEILYXNESA-N. The full InChI is InChI=1S/C34H25Cl3N4O3S2/c1-20(31(42)41-34-40-29(19-45-34)25-11-5-6-12-26(25)35)46-24-16-14-23(15-17-24)38-33(44)28(18-22-10-7-13-27(36)30(22)37)39-32(43)21-8-3-2-4-9-21/h2-20H,1H3,(H,38,44)(H,39,43)(H,40,41,42)/b28-18-.

What are the key properties of N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 708.09 g/mol, XLogP of 9.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).