N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C36H32N4O3S2 — CID 19320869

About N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19320869) has the molecular formula C36H32N4O3S2 and a molecular weight of 632.81 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19320869
• Molecular Formula: C36H32N4O3S2
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.19
• IUPAC Name: N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(C)cs1
• InChI: InChI=1S/C36H32N4O3S2/c1-3-32(35(43)40-36-37-24(2)23-44-36)45-30-16-10-15-29(22-30)38-34(42)31(39-33(41)28-13-8-5-9-14-28)21-25-17-19-27(20-18-25)26-11-6-4-7-12-26/h4-23,32H,3H2,1-2H3,(H,38,42)(H,39,41)(H,37,40,43)/b31-21+
• InChIKey: WIJPJGNXBKEVDF-NJZRLIGZSA-N
• XLogP: 8.04
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	8.04
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-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19320869) is N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(C)cs1.

What is the InChIKey of N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is WIJPJGNXBKEVDF-NJZRLIGZSA-N. The full InChI is InChI=1S/C36H32N4O3S2/c1-3-32(35(43)40-36-37-24(2)23-44-36)45-30-16-10-15-29(22-30)38-34(42)31(39-33(41)28-13-8-5-9-14-28)21-25-17-19-27(20-18-25)26-11-6-4-7-12-26/h4-23,32H,3H2,1-2H3,(H,38,42)(H,39,41)(H,37,40,43)/b31-21+.

What are the key properties of N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 632.81 g/mol, XLogP of 8.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).