N-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C38H29N5O5S2 — CID 19303588

About N-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19303588) has the molecular formula C38H29N5O5S2 and a molecular weight of 699.81 g/mol. Its IUPAC name is N-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19303588
• Molecular Formula: C38H29N5O5S2
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.16
• IUPAC Name: N-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C38H29N5O5S2/c1-24(35(44)42-38-41-34(23-49-38)28-15-8-17-30(20-28)43(47)48)50-31-18-9-16-29(22-31)39-37(46)33(40-36(45)26-11-3-2-4-12-26)21-27-14-7-13-25-10-5-6-19-32(25)27/h2-24H,1H3,(H,39,46)(H,40,45)(H,41,42,44)/b33-21+
• InChIKey: UGPINUORTIXRND-QNKGDIEWSA-N
• XLogP: 8.40
• TPSA: 143.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	8.40
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-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19303588) is N-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

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

The InChIKey is UGPINUORTIXRND-QNKGDIEWSA-N. The full InChI is InChI=1S/C38H29N5O5S2/c1-24(35(44)42-38-41-34(23-49-38)28-15-8-17-30(20-28)43(47)48)50-31-18-9-16-29(22-31)39-37(46)33(40-36(45)26-11-3-2-4-12-26)21-27-14-7-13-25-10-5-6-19-32(25)27/h2-24H,1H3,(H,39,46)(H,40,45)(H,41,42,44)/b33-21+.

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

N-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 699.81 g/mol, XLogP of 8.40, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-naphthalen-1-yl-3-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).