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

C35H29ClN4O4S2 — CID 22191408

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

N-[(Z)-1-(3-chlorophenyl)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191408) has the molecular formula C35H29ClN4O4S2 and a molecular weight of 669.23 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-chlorophenyl)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191408
• Molecular Formula: C35H29ClN4O4S2
• Molecular Weight: 669.23 g/mol
• Exact Mass: 668.13
• IUPAC Name: N-[(Z)-1-(3-chlorophenyl)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4cccc(Cl)c4)NC(=O)c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C35H29ClN4O4S2/c1-22(32(41)40-35-39-31(21-45-35)24-11-15-28(44-2)16-12-24)46-29-17-13-27(14-18-29)37-34(43)30(20-23-7-6-10-26(36)19-23)38-33(42)25-8-4-3-5-9-25/h3-22H,1-2H3,(H,37,43)(H,38,42)(H,39,40,41)/b30-20-
• InChIKey: FTQJONODVLNNJZ-COEJQBHMSA-N
• XLogP: 8.00
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.23
LogP ≤ 5	8.00
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)-1-(3-chlorophenyl)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191408) is N-[(Z)-1-(3-chlorophenyl)-3-[4-[1-[[4-(4-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-[(Z)-1-(3-chlorophenyl)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4cccc(Cl)c4)NC(=O)c4ccccc4)cc3)n2)cc1.

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

The InChIKey is FTQJONODVLNNJZ-COEJQBHMSA-N. The full InChI is InChI=1S/C35H29ClN4O4S2/c1-22(32(41)40-35-39-31(21-45-35)24-11-15-28(44-2)16-12-24)46-29-17-13-27(14-18-29)37-34(43)30(20-23-7-6-10-26(36)19-23)38-33(42)25-8-4-3-5-9-25/h3-22H,1-2H3,(H,37,43)(H,38,42)(H,39,40,41)/b30-20-.

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

N-[(Z)-1-(3-chlorophenyl)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 669.23 g/mol, XLogP of 8.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-chlorophenyl)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).