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

C36H30Cl2N4O4S2 — CID 22192156

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

N-[(Z)-3-[4-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192156) has the molecular formula C36H30Cl2N4O4S2 and a molecular weight of 717.70 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192156
• Molecular Formula: C36H30Cl2N4O4S2
• Molecular Weight: 717.70 g/mol
• Exact Mass: 716.11
• IUPAC Name: N-[(Z)-3-[4-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
• InChI: InChI=1S/C36H30Cl2N4O4S2/c1-3-46-32-12-8-7-11-25(32)20-30(40-34(44)23-9-5-4-6-10-23)35(45)39-26-14-16-27(17-15-26)48-22(2)33(43)42-36-41-31(21-47-36)24-13-18-28(37)29(38)19-24/h4-22H,3H2,1-2H3,(H,39,45)(H,40,44)(H,41,42,43)/b30-20-
• InChIKey: FSLUGQROLGKLHR-COEJQBHMSA-N
• XLogP: 9.04
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.70
LogP ≤ 5	9.04
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-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22192156) is N-[(Z)-3-[4-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.

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

The InChIKey is FSLUGQROLGKLHR-COEJQBHMSA-N. The full InChI is InChI=1S/C36H30Cl2N4O4S2/c1-3-46-32-12-8-7-11-25(32)20-30(40-34(44)23-9-5-4-6-10-23)35(45)39-26-14-16-27(17-15-26)48-22(2)33(43)42-36-41-31(21-47-36)24-13-18-28(37)29(38)19-24/h4-22H,3H2,1-2H3,(H,39,45)(H,40,44)(H,41,42,43)/b30-20-.

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

N-[(Z)-3-[4-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 717.70 g/mol, XLogP of 9.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).