(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C22H18N2O3S — CID 126395641

About (2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 126395641) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is (2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: (2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 126395641
• Molecular Formula: C22H18N2O3S
• Molecular Weight: 390.46 g/mol
• Exact Mass: 390.10
• IUPAC Name: (2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: C#CCOc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC
• InChI: InChI=1S/C22H18N2O3S/c1-5-8-27-18-7-6-15(11-19(18)26-4)12-20-21(25)24-17-10-14(3)13(2)9-16(17)23-22(24)28-20/h1,6-7,9-12H,8H2,2-4H3/b20-12-
• InChIKey: HBAIBYIHXRCYFH-NDENLUEZSA-N
• XLogP: 3.09
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.46
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of (2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 126395641) is (2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for (2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for (2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is C#CCOc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC.

What is the InChIKey of (2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is HBAIBYIHXRCYFH-NDENLUEZSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-5-8-27-18-7-6-15(11-19(18)26-4)12-20-21(25)24-17-10-14(3)13(2)9-16(17)23-22(24)28-20/h1,6-7,9-12H,8H2,2-4H3/b20-12-.

What are the key properties of (2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 390.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 126395641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).