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

C46H35N5O6S2 — CID 19304434

About N-[(Z)-3-[3-[2-[[4-(3-nitrophenyl)-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-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19304434) has the molecular formula C46H35N5O6S2 and a molecular weight of 817.95 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[[4-(3-nitrophenyl)-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-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19304434
• Molecular Formula: C46H35N5O6S2
• Molecular Weight: 817.95 g/mol
• Exact Mass: 817.20
• IUPAC Name: N-[(Z)-3-[3-[2-[[4-(3-nitrophenyl)-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(Nc1cccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)c1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C46H35N5O6S2/c52-43(34-16-8-3-9-17-34)48-40(26-31-22-24-38(25-23-31)57-29-32-12-4-1-5-13-32)44(53)47-36-19-11-21-39(28-36)59-42(33-14-6-2-7-15-33)45(54)50-46-49-41(30-58-46)35-18-10-20-37(27-35)51(55)56/h1-28,30,42H,29H2,(H,47,53)(H,48,52)(H,49,50,54)/b40-26-
• InChIKey: PGSDMOONGIUINV-JDQUBRHVSA-N
• XLogP: 10.18
• TPSA: 152.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.95
LogP ≤ 5	10.18
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-[3-[2-[[4-(3-nitrophenyl)-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-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19304434) is N-[(Z)-3-[3-[2-[[4-(3-nitrophenyl)-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-[3-[2-[[4-(3-nitrophenyl)-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-[3-[2-[[4-(3-nitrophenyl)-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(Nc1cccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)c1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[3-[2-[[4-(3-nitrophenyl)-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 PGSDMOONGIUINV-JDQUBRHVSA-N. The full InChI is InChI=1S/C46H35N5O6S2/c52-43(34-16-8-3-9-17-34)48-40(26-31-22-24-38(25-23-31)57-29-32-12-4-1-5-13-32)44(53)47-36-19-11-21-39(28-36)59-42(33-14-6-2-7-15-33)45(54)50-46-49-41(30-58-46)35-18-10-20-37(27-35)51(55)56/h1-28,30,42H,29H2,(H,47,53)(H,48,52)(H,49,50,54)/b40-26-.

What are the key properties of N-[(Z)-3-[3-[2-[[4-(3-nitrophenyl)-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-[3-[2-[[4-(3-nitrophenyl)-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 817.95 g/mol, XLogP of 10.18, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[[4-(3-nitrophenyl)-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 19304434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).