2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid

C20H11ClN4O4S — CID 18804447

About 2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid

2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid (PubChem CID 18804447) has the molecular formula C20H11ClN4O4S and a molecular weight of 438.85 g/mol. Its IUPAC name is 2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid
• PubChem CID: 18804447
• Molecular Formula: C20H11ClN4O4S
• Molecular Weight: 438.85 g/mol
• Exact Mass: 438.02
• IUPAC Name: 2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)c2ccccc21
• InChI: InChI=1S/C20H11ClN4O4S/c21-11-7-5-10(6-8-11)17-22-20-25(23-17)19(29)16(30-20)15-12-3-1-2-4-13(12)24(18(15)28)9-14(26)27/h1-8H,9H2,(H,26,27)/b16-15-
• InChIKey: JHOXQZXIUTUKCO-NXVVXOECSA-N
• XLogP: 1.82
• TPSA: 104.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.85
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid?

The IUPAC name of 2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid (CID 18804447) is 2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid.

What is the SMILES notation for 2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid?

The canonical SMILES for 2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid is O=C(O)CN1C(=O)/C(=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)c2ccccc21.

What is the InChIKey of 2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid?

The InChIKey is JHOXQZXIUTUKCO-NXVVXOECSA-N. The full InChI is InChI=1S/C20H11ClN4O4S/c21-11-7-5-10(6-8-11)17-22-20-25(23-17)19(29)16(30-20)15-12-3-1-2-4-13(12)24(18(15)28)9-14(26)27/h1-8H,9H2,(H,26,27)/b16-15-.

What are the key properties of 2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid?

2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid has a molecular weight of 438.85 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid is sourced from PubChem (CID 18804447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).