butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

C29H23Cl2N3O4S — CID 3311808

About butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 3311808) has the molecular formula C29H23Cl2N3O4S and a molecular weight of 580.49 g/mol. Its IUPAC name is butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
• PubChem CID: 3311808
• Molecular Formula: C29H23Cl2N3O4S
• Molecular Weight: 580.49 g/mol
• Exact Mass: 579.08
• IUPAC Name: butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ncc(Cc4cccc(Cl)c4Cl)s3)o2)cc1
• InChI: InChI=1S/C29H23Cl2N3O4S/c1-2-3-13-37-28(36)19-9-7-18(8-10-19)25-12-11-22(38-25)14-21(16-32)27(35)34-29-33-17-23(39-29)15-20-5-4-6-24(30)26(20)31/h4-12,14,17H,2-3,13,15H2,1H3,(H,33,34,35)
• InChIKey: ZITGLCWKNZLQIX-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.49
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The IUPAC name of butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 3311808) is butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.

What is the SMILES notation for butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The canonical SMILES for butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ncc(Cc4cccc(Cl)c4Cl)s3)o2)cc1.

What is the InChIKey of butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The InChIKey is ZITGLCWKNZLQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O4S/c1-2-3-13-37-28(36)19-9-7-18(8-10-19)25-12-11-22(38-25)14-21(16-32)27(35)34-29-33-17-23(39-29)15-20-5-4-6-24(30)26(20)31/h4-12,14,17H,2-3,13,15H2,1H3,(H,33,34,35).

What are the key properties of butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?

butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 580.49 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 3311808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).