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

C39H38N4O3S2 — CID 19303558

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

N-[(E)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19303558) has the molecular formula C39H38N4O3S2 and a molecular weight of 674.89 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19303558
• Molecular Formula: C39H38N4O3S2
• Molecular Weight: 674.89 g/mol
• Exact Mass: 674.24
• IUPAC Name: N-[(E)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1
• InChI: InChI=1S/C39H38N4O3S2/c1-5-35(38(46)43-39-42-34(24-47-39)29-18-14-26(4)15-19-29)48-32-13-9-12-31(23-32)40-37(45)33(41-36(44)30-10-7-6-8-11-30)22-27-16-20-28(21-17-27)25(2)3/h6-25,35H,5H2,1-4H3,(H,40,45)(H,41,44)(H,42,43,46)/b33-22+
• InChIKey: NJINIMIIZDTOFN-STKMKYKTSA-N
• XLogP: 9.16
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.89
LogP ≤ 5	9.16
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-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19303558) is N-[(E)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

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

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

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

The InChIKey is NJINIMIIZDTOFN-STKMKYKTSA-N. The full InChI is InChI=1S/C39H38N4O3S2/c1-5-35(38(46)43-39-42-34(24-47-39)29-18-14-26(4)15-19-29)48-32-13-9-12-31(23-32)40-37(45)33(41-36(44)30-10-7-6-8-11-30)22-27-16-20-28(21-17-27)25(2)3/h6-25,35H,5H2,1-4H3,(H,40,45)(H,41,44)(H,42,43,46)/b33-22+.

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

N-[(E)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 674.89 g/mol, XLogP of 9.16, 12 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-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).