N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H29Cl2N3O5S — CID 21385399

About N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21385399) has the molecular formula C33H29Cl2N3O5S and a molecular weight of 650.58 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21385399
• Molecular Formula: C33H29Cl2N3O5S
• Molecular Weight: 650.58 g/mol
• Exact Mass: 649.12
• IUPAC Name: N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3cccc(Cl)c3Cl)cc2)c1OC
• InChI: InChI=1S/C33H29Cl2N3O5S/c1-20(31(39)37-26-13-8-12-25(34)29(26)35)44-24-17-15-23(16-18-24)36-33(41)27(38-32(40)21-9-5-4-6-10-21)19-22-11-7-14-28(42-2)30(22)43-3/h4-20H,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b27-19-
• InChIKey: MJTKUTRQQKMBGL-DIBXZPPDSA-N
• XLogP: 7.54
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.58
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21385399) is N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3cccc(Cl)c3Cl)cc2)c1OC.

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

The InChIKey is MJTKUTRQQKMBGL-DIBXZPPDSA-N. The full InChI is InChI=1S/C33H29Cl2N3O5S/c1-20(31(39)37-26-13-8-12-25(34)29(26)35)44-24-17-15-23(16-18-24)36-33(41)27(38-32(40)21-9-5-4-6-10-21)19-22-11-7-14-28(42-2)30(22)43-3/h4-20H,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b27-19-.

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

N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 650.58 g/mol, XLogP of 7.54, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).