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

C35H28Cl2N4O4S2 — CID 19302368

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302368) has the molecular formula C35H28Cl2N4O4S2 and a molecular weight of 703.67 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302368
• Molecular Formula: C35H28Cl2N4O4S2
• Molecular Weight: 703.67 g/mol
• Exact Mass: 702.09
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4cccc(Cl)c4Cl)NC(=O)c4ccccc4)c3)n2)c1
• InChI: InChI=1S/C35H28Cl2N4O4S2/c1-21(32(42)41-35-40-30(20-46-35)23-11-6-14-26(17-23)45-2)47-27-15-8-13-25(19-27)38-34(44)29(18-24-12-7-16-28(36)31(24)37)39-33(43)22-9-4-3-5-10-22/h3-21H,1-2H3,(H,38,44)(H,39,43)(H,40,41,42)/b29-18+
• InChIKey: KODIYBOHRMHDIP-RDRPBHBLSA-N
• XLogP: 8.65
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.67
LogP ≤ 5	8.65
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-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302368) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4cccc(Cl)c4Cl)NC(=O)c4ccccc4)c3)n2)c1.

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

The InChIKey is KODIYBOHRMHDIP-RDRPBHBLSA-N. The full InChI is InChI=1S/C35H28Cl2N4O4S2/c1-21(32(42)41-35-40-30(20-46-35)23-11-6-14-26(17-23)45-2)47-27-15-8-13-25(19-27)38-34(44)29(18-24-12-7-16-28(36)31(24)37)39-33(43)22-9-4-3-5-10-22/h3-21H,1-2H3,(H,38,44)(H,39,43)(H,40,41,42)/b29-18+.

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 703.67 g/mol, XLogP of 8.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).