N-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H30Cl2N4O4S2 — CID 19302971

About N-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302971) has the molecular formula C36H30Cl2N4O4S2 and a molecular weight of 717.70 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302971
• Molecular Formula: C36H30Cl2N4O4S2
• Molecular Weight: 717.70 g/mol
• Exact Mass: 716.11
• IUPAC Name: N-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C36H30Cl2N4O4S2/c1-3-32(35(45)42-36-41-31(21-47-36)24-14-17-28(37)29(38)19-24)48-27-11-7-10-25(20-27)39-34(44)30(18-22-12-15-26(46-2)16-13-22)40-33(43)23-8-5-4-6-9-23/h4-21,32H,3H2,1-2H3,(H,39,44)(H,40,43)(H,41,42,45)/b30-18+
• InChIKey: RMUGAHBXUVCWLD-UXHLAJHPSA-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-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19302971) is N-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.

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

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

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

N-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-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-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).