2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid

C23H16N4O5S — CID 6005330

About 2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid

2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid (PubChem CID 6005330) has the molecular formula C23H16N4O5S and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid
• PubChem CID: 6005330
• Molecular Formula: C23H16N4O5S
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.08
• IUPAC Name: 2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid
• SMILES: C=CCOc1ccc(-c2nc3s/c(=C4/C(=O)N(CC(=O)O)c5ccccc54)c(=O)n3n2)cc1
• InChI: InChI=1S/C23H16N4O5S/c1-2-11-32-14-9-7-13(8-10-14)20-24-23-27(25-20)22(31)19(33-23)18-15-5-3-4-6-16(15)26(21(18)30)12-17(28)29/h2-10H,1,11-12H2,(H,28,29)/b19-18+
• InChIKey: NFVOIAXBQATYEN-VHEBQXMUSA-N
• XLogP: 1.73
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid?

The IUPAC name of 2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid (CID 6005330) is 2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid?

The canonical SMILES for 2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid is C=CCOc1ccc(-c2nc3s/c(=C4/C(=O)N(CC(=O)O)c5ccccc54)c(=O)n3n2)cc1.

What is the InChIKey of 2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid?

The InChIKey is NFVOIAXBQATYEN-VHEBQXMUSA-N. The full InChI is InChI=1S/C23H16N4O5S/c1-2-11-32-14-9-7-13(8-10-14)20-24-23-27(25-20)22(31)19(33-23)18-15-5-3-4-6-16(15)26(21(18)30)12-17(28)29/h2-10H,1,11-12H2,(H,28,29)/b19-18+.

What are the key properties of 2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid?

2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid has a molecular weight of 460.47 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid is sourced from PubChem (CID 6005330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).