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

C33H23Cl2N5O5S2 — CID 22191526

About N-[(Z)-3-[4-[2-[[4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191526) has the molecular formula C33H23Cl2N5O5S2 and a molecular weight of 704.62 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191526
• Molecular Formula: C33H23Cl2N5O5S2
• Molecular Weight: 704.62 g/mol
• Exact Mass: 703.05
• IUPAC Name: N-[(Z)-3-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C33H23Cl2N5O5S2/c34-25-15-10-21(16-26(25)35)28-18-47-33(38-28)39-30(41)19-46-24-13-11-23(12-14-24)36-32(43)27(37-31(42)20-6-2-1-3-7-20)17-22-8-4-5-9-29(22)40(44)45/h1-18H,19H2,(H,36,43)(H,37,42)(H,38,39,41)/b27-17-
• InChIKey: YXXUOWQDXDLGSV-PKAZHMFMSA-N
• XLogP: 8.17
• TPSA: 143.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.62
LogP ≤ 5	8.17
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)-3-[4-[2-[[4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22191526) is N-[(Z)-3-[4-[2-[[4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.

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

The InChIKey is YXXUOWQDXDLGSV-PKAZHMFMSA-N. The full InChI is InChI=1S/C33H23Cl2N5O5S2/c34-25-15-10-21(16-26(25)35)28-18-47-33(38-28)39-30(41)19-46-24-13-11-23(12-14-24)36-32(43)27(37-31(42)20-6-2-1-3-7-20)17-22-8-4-5-9-29(22)40(44)45/h1-18H,19H2,(H,36,43)(H,37,42)(H,38,39,41)/b27-17-.

What are the key properties of N-[(Z)-3-[4-[2-[[4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 704.62 g/mol, XLogP of 8.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).