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

C34H27N5O6S2 — CID 22191534

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

N-[(Z)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191534) has the molecular formula C34H27N5O6S2 and a molecular weight of 665.75 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191534
• Molecular Formula: C34H27N5O6S2
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.14
• IUPAC Name: N-[(Z)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4ccccc4[N+](=O)[O-])NC(=O)c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C34H27N5O6S2/c1-45-26-15-11-22(12-16-26)29-20-47-34(37-29)38-31(40)21-46-27-17-13-25(14-18-27)35-33(42)28(36-32(41)23-7-3-2-4-8-23)19-24-9-5-6-10-30(24)39(43)44/h2-20H,21H2,1H3,(H,35,42)(H,36,41)(H,37,38,40)/b28-19-
• InChIKey: HWRICXKKMMPLRE-USHMODERSA-N
• XLogP: 6.87
• TPSA: 152.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22191534) is N-[(Z)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4ccccc4[N+](=O)[O-])NC(=O)c4ccccc4)cc3)n2)cc1.

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

The InChIKey is HWRICXKKMMPLRE-USHMODERSA-N. The full InChI is InChI=1S/C34H27N5O6S2/c1-45-26-15-11-22(12-16-26)29-20-47-34(37-29)38-31(40)21-46-27-17-13-25(14-18-27)35-33(42)28(36-32(41)23-7-3-2-4-8-23)19-24-9-5-6-10-30(24)39(43)44/h2-20H,21H2,1H3,(H,35,42)(H,36,41)(H,37,38,40)/b28-19-.

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

N-[(Z)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 665.75 g/mol, XLogP of 6.87, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).