N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C28H25N5O3S2 — CID 19715062

About N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19715062) has the molecular formula C28H25N5O3S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19715062
• Molecular Formula: C28H25N5O3S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.14
• IUPAC Name: N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1nnc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)cc2)s1
• InChI: InChI=1S/C28H25N5O3S2/c1-18-8-6-7-11-21(18)16-24(30-26(35)20-9-4-3-5-10-20)27(36)29-22-12-14-23(15-13-22)37-17-25(34)31-28-33-32-19(2)38-28/h3-16H,17H2,1-2H3,(H,29,36)(H,30,35)(H,31,33,34)/b24-16-
• InChIKey: SVRRTPKIBXYCFJ-JLPGSUDCSA-N
• XLogP: 5.30
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.30
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-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19715062) is N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1nnc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)cc2)s1.

What is the InChIKey of N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SVRRTPKIBXYCFJ-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H25N5O3S2/c1-18-8-6-7-11-21(18)16-24(30-26(35)20-9-4-3-5-10-20)27(36)29-22-12-14-23(15-13-22)37-17-25(34)31-28-33-32-19(2)38-28/h3-16H,17H2,1-2H3,(H,29,36)(H,30,35)(H,31,33,34)/b24-16-.

What are the key properties of N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 543.67 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).