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

C27H21Cl2N5O3S2 — CID 19319398

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

N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319398) has the molecular formula C27H21Cl2N5O3S2 and a molecular weight of 598.54 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[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-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319398
• Molecular Formula: C27H21Cl2N5O3S2
• Molecular Weight: 598.54 g/mol
• Exact Mass: 597.05
• IUPAC Name: N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1nnc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(Cl)cc3Cl)NC(=O)c3ccccc3)c2)s1
• InChI: InChI=1S/C27H21Cl2N5O3S2/c1-16-33-34-27(39-16)32-24(35)15-38-21-9-5-8-20(14-21)30-26(37)23(12-18-10-11-19(28)13-22(18)29)31-25(36)17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,30,37)(H,31,36)(H,32,34,35)/b23-12+
• InChIKey: OXFKODGUVRMVSA-FSJBWODESA-N
• XLogP: 6.29
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	6.29
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-[(E)-1-(2,4-dichlorophenyl)-3-[3-[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-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319398) is N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[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-[(E)-1-(2,4-dichlorophenyl)-3-[3-[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-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1nnc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(Cl)cc3Cl)NC(=O)c3ccccc3)c2)s1.

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

The InChIKey is OXFKODGUVRMVSA-FSJBWODESA-N. The full InChI is InChI=1S/C27H21Cl2N5O3S2/c1-16-33-34-27(39-16)32-24(35)15-38-21-9-5-8-20(14-21)30-26(37)23(12-18-10-11-19(28)13-22(18)29)31-25(36)17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,30,37)(H,31,36)(H,32,34,35)/b23-12+.

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

N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[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 598.54 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[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 19319398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).