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

C34H27N5O5S2 — CID 19304038

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

N-[(Z)-1-(2-methylphenyl)-3-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19304038) has the molecular formula C34H27N5O5S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is N-[(Z)-1-(2-methylphenyl)-3-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-methylphenyl)-3-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19304038
• Molecular Formula: C34H27N5O5S2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.15
• IUPAC Name: N-[(Z)-1-(2-methylphenyl)-3-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
• InChI: InChI=1S/C34H27N5O5S2/c1-22-9-5-6-12-24(22)18-29(36-32(41)23-10-3-2-4-11-23)33(42)35-26-14-8-16-28(19-26)45-21-31(40)38-34-37-30(20-46-34)25-13-7-15-27(17-25)39(43)44/h2-20H,21H2,1H3,(H,35,42)(H,36,41)(H,37,38,40)/b29-18-
• InChIKey: INKZGHJOHISZCT-MIXAMLLLSA-N
• XLogP: 7.17
• TPSA: 143.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19304038) is N-[(Z)-1-(2-methylphenyl)-3-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-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-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-methylphenyl)-3-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.

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

The InChIKey is INKZGHJOHISZCT-MIXAMLLLSA-N. The full InChI is InChI=1S/C34H27N5O5S2/c1-22-9-5-6-12-24(22)18-29(36-32(41)23-10-3-2-4-11-23)33(42)35-26-14-8-16-28(19-26)45-21-31(40)38-34-37-30(20-46-34)25-13-7-15-27(17-25)39(43)44/h2-20H,21H2,1H3,(H,35,42)(H,36,41)(H,37,38,40)/b29-18-.

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

N-[(Z)-1-(2-methylphenyl)-3-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 649.75 g/mol, XLogP of 7.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methylphenyl)-3-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).