N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C39H27ClFN5O5S2 — CID 22191333

About N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191333) has the molecular formula C39H27ClFN5O5S2 and a molecular weight of 764.26 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191333
• Molecular Formula: C39H27ClFN5O5S2
• Molecular Weight: 764.26 g/mol
• Exact Mass: 763.11
• IUPAC Name: N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C39H27ClFN5O5S2/c40-31-15-8-16-32(41)30(31)22-33(43-36(47)25-11-5-2-6-12-25)37(48)42-27-17-19-29(20-18-27)53-35(24-9-3-1-4-10-24)38(49)45-39-44-34(23-52-39)26-13-7-14-28(21-26)46(50)51/h1-23,35H,(H,42,48)(H,43,47)(H,44,45,49)/b33-22-
• InChIKey: FCOMDAPAEKJAOK-NVMPUMLXSA-N
• XLogP: 9.39
• TPSA: 143.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.26
LogP ≤ 5	9.39
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-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191333) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FCOMDAPAEKJAOK-NVMPUMLXSA-N. The full InChI is InChI=1S/C39H27ClFN5O5S2/c40-31-15-8-16-32(41)30(31)22-33(43-36(47)25-11-5-2-6-12-25)37(48)42-27-17-19-29(20-18-27)53-35(24-9-3-1-4-10-24)38(49)45-39-44-34(23-52-39)26-13-7-14-28(21-26)46(50)51/h1-23,35H,(H,42,48)(H,43,47)(H,44,45,49)/b33-22-.

What are the key properties of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 764.26 g/mol, XLogP of 9.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).