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

C35H30N4O4S2 — CID 22191247

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

N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 22191247) has the molecular formula C35H30N4O4S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 22191247
• Molecular Formula: C35H30N4O4S2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.17
• IUPAC Name: N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4ccccc4)NC(=O)c4ccccc4)cc3)n2)c1
• InChI: InChI=1S/C35H30N4O4S2/c1-23(32(40)39-35-38-31(22-44-35)26-14-9-15-28(21-26)43-2)45-29-18-16-27(17-19-29)36-34(42)30(20-24-10-5-3-6-11-24)37-33(41)25-12-7-4-8-13-25/h3-23H,1-2H3,(H,36,42)(H,37,41)(H,38,39,40)/b30-20-
• InChIKey: HRORPLBGKTUUJI-COEJQBHMSA-N
• XLogP: 7.35
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	7.35
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-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 22191247) is N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is COc1cccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4ccccc4)NC(=O)c4ccccc4)cc3)n2)c1.

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

The InChIKey is HRORPLBGKTUUJI-COEJQBHMSA-N. The full InChI is InChI=1S/C35H30N4O4S2/c1-23(32(40)39-35-38-31(22-44-35)26-14-9-15-28(21-26)43-2)45-29-18-16-27(17-19-29)36-34(42)30(20-24-10-5-3-6-11-24)37-33(41)25-12-7-4-8-13-25/h3-23H,1-2H3,(H,36,42)(H,37,41)(H,38,39,40)/b30-20-.

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

N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 634.78 g/mol, XLogP of 7.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).