ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

C31H23N3O4S — CID 3317592

About ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 3317592) has the molecular formula C31H23N3O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
• PubChem CID: 3317592
• Molecular Formula: C31H23N3O4S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.14
• IUPAC Name: ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ncc(Cc4cccc5ccccc45)s3)o2)cc1
• InChI: InChI=1S/C31H23N3O4S/c1-2-37-30(36)22-12-10-21(11-13-22)28-15-14-25(38-28)16-24(18-32)29(35)34-31-33-19-26(39-31)17-23-8-5-7-20-6-3-4-9-27(20)23/h3-16,19H,2,17H2,1H3,(H,33,34,35)
• InChIKey: ZMQBGZAVDREILF-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 3317592) is ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.

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

The canonical SMILES for ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ncc(Cc4cccc5ccccc45)s3)o2)cc1.

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

The InChIKey is ZMQBGZAVDREILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O4S/c1-2-37-30(36)22-12-10-21(11-13-22)28-15-14-25(38-28)16-24(18-32)29(35)34-31-33-19-26(39-31)17-23-8-5-7-20-6-3-4-9-27(20)23/h3-16,19H,2,17H2,1H3,(H,33,34,35).

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

ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 533.61 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 3317592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).