N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C43H38N4O4S2 — CID 19304423

About N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19304423) has the molecular formula C43H38N4O4S2 and a molecular weight of 738.94 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19304423
• Molecular Formula: C43H38N4O4S2
• Molecular Weight: 738.94 g/mol
• Exact Mass: 738.23
• IUPAC Name: N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccccc2)c(C)s1
• InChI: InChI=1S/C43H38N4O4S2/c1-3-38(42(50)47-43-46-39(29(2)52-43)32-16-9-5-10-17-32)53-36-21-13-20-34(27-36)44-41(49)37(45-40(48)33-18-11-6-12-19-33)26-30-22-24-35(25-23-30)51-28-31-14-7-4-8-15-31/h4-27,38H,3,28H2,1-2H3,(H,44,49)(H,45,48)(H,46,47,50)/b37-26-
• InChIKey: UZZHJELTTCIPRQ-UOZKZNBHSA-N
• XLogP: 9.62
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.94
LogP ≤ 5	9.62
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-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19304423) is N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccccc2)c(C)s1.

What is the InChIKey of N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is UZZHJELTTCIPRQ-UOZKZNBHSA-N. The full InChI is InChI=1S/C43H38N4O4S2/c1-3-38(42(50)47-43-46-39(29(2)52-43)32-16-9-5-10-17-32)53-36-21-13-20-34(27-36)44-41(49)37(45-40(48)33-18-11-6-12-19-33)26-30-22-24-35(25-23-30)51-28-31-14-7-4-8-15-31/h4-27,38H,3,28H2,1-2H3,(H,44,49)(H,45,48)(H,46,47,50)/b37-26-.

What are the key properties of N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 738.94 g/mol, XLogP of 9.62, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).