(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C31H27ClN4O3S — CID 23430945

About (5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 23430945) has the molecular formula C31H27ClN4O3S and a molecular weight of 571.10 g/mol. Its IUPAC name is (5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 23430945
• Molecular Formula: C31H27ClN4O3S
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.15
• IUPAC Name: (5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(Cl)cc5)c5ccccc54)c(=O)n3n2)cc1
• InChI: InChI=1S/C31H27ClN4O3S/c1-2-3-4-7-18-39-23-16-12-21(13-17-23)28-33-31-36(34-28)30(38)27(40-31)26-24-8-5-6-9-25(24)35(29(26)37)19-20-10-14-22(32)15-11-20/h5-6,8-17H,2-4,7,18-19H2,1H3/b27-26-
• InChIKey: IEHPGAILLSJNSO-RQZHXJHFSA-N
• XLogP: 5.90
• TPSA: 76.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 23430945) is (5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(Cl)cc5)c5ccccc54)c(=O)n3n2)cc1.

What is the InChIKey of (5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is IEHPGAILLSJNSO-RQZHXJHFSA-N. The full InChI is InChI=1S/C31H27ClN4O3S/c1-2-3-4-7-18-39-23-16-12-21(13-17-23)28-33-31-36(34-28)30(38)27(40-31)26-24-8-5-6-9-25(24)35(29(26)37)19-20-10-14-22(32)15-11-20/h5-6,8-17H,2-4,7,18-19H2,1H3/b27-26-.

What are the key properties of (5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 571.10 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 23430945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).