3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid

C22H21ClN3O5S+ — CID 123650378

About 3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid

3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid (PubChem CID 123650378) has the molecular formula C22H21ClN3O5S+ and a molecular weight of 474.95 g/mol. Its IUPAC name is 3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid
• PubChem CID: 123650378
• Molecular Formula: C22H21ClN3O5S+
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.09
• IUPAC Name: 3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid
• SMILES: N#CC(C=Cc1oc2ccc(Cl)cc2[n+]1CCC(=O)O)=CC=C1SCCN1CCOC=O
• InChI: InChI=1S/C22H20ClN3O5S/c23-17-3-4-19-18(13-17)26(8-7-22(28)29)20(31-19)5-1-16(14-24)2-6-21-25(10-12-32-21)9-11-30-15-27/h1-6,13,15H,7-12H2/p+1
• InChIKey: JTYUZGRTUSLUPF-UHFFFAOYSA-O
• XLogP: 3.37
• TPSA: 107.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid?

The IUPAC name of 3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid (CID 123650378) is 3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid?

The canonical SMILES for 3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid is N#CC(C=Cc1oc2ccc(Cl)cc2[n+]1CCC(=O)O)=CC=C1SCCN1CCOC=O.

What is the InChIKey of 3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid?

The InChIKey is JTYUZGRTUSLUPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20ClN3O5S/c23-17-3-4-19-18(13-17)26(8-7-22(28)29)20(31-19)5-1-16(14-24)2-6-21-25(10-12-32-21)9-11-30-15-27/h1-6,13,15H,7-12H2/p+1.

What are the key properties of 3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid?

3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid has a molecular weight of 474.95 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-thiazolidin-2-ylidene]penta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 123650378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).