N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C46H35ClN4O4S2 — CID 22193107

About N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22193107) has the molecular formula C46H35ClN4O4S2 and a molecular weight of 807.40 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22193107
• Molecular Formula: C46H35ClN4O4S2
• Molecular Weight: 807.40 g/mol
• Exact Mass: 806.18
• IUPAC Name: N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2)cc1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C46H35ClN4O4S2/c47-36-20-18-33(19-21-36)41-30-56-46(50-41)51-45(54)42(34-12-6-2-7-13-34)57-39-26-22-37(23-27-39)48-44(53)40(49-43(52)35-14-8-3-9-15-35)28-31-16-24-38(25-17-31)55-29-32-10-4-1-5-11-32/h1-28,30,42H,29H2,(H,48,53)(H,49,52)(H,50,51,54)/b40-28-
• InChIKey: YENUYDVLTTYHFP-VDMDNSBISA-N
• XLogP: 10.92
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.40
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22193107) is N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2)cc1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is YENUYDVLTTYHFP-VDMDNSBISA-N. The full InChI is InChI=1S/C46H35ClN4O4S2/c47-36-20-18-33(19-21-36)41-30-56-46(50-41)51-45(54)42(34-12-6-2-7-13-34)57-39-26-22-37(23-27-39)48-44(53)40(49-43(52)35-14-8-3-9-15-35)28-31-16-24-38(25-17-31)55-29-32-10-4-1-5-11-32/h1-28,30,42H,29H2,(H,48,53)(H,49,52)(H,50,51,54)/b40-28-.

What are the key properties of N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 807.40 g/mol, XLogP of 10.92, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).