(2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C25H27ClN2O2S — CID 44615714

IUPAC(2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCCCCCCC(C)Oc1ccc(Cl)cc1/C=c1\sc2nc3ccccc3n2c1=O
InChIInChI=1S/C25H27ClN2O2S/c1-3-4-5-6-7-10-17(2)30-22-14-13-19(26)15-18(22)16-23-24(29)28-21-12-9-8-11-20(21)27-25(28)31-23/h8-9,11-17H,3-7,10H2,1-2H3/b23-16-
InChIKeyJJTIUVYKYPIORY-KQWNVCNZSA-N
MW455.02 g/mol
LogP6.24
Rot. Bonds9

About (2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 44615714) has the molecular formula C25H27ClN2O2S and a molecular weight of 455.02 g/mol. Its IUPAC name is (2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID44615714
Molecular FormulaC25H27ClN2O2S
Molecular Weight455.02 g/mol
Exact Mass454.15
IUPAC Name(2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCCCCCCC(C)Oc1ccc(Cl)cc1/C=c1\sc2nc3ccccc3n2c1=O
InChIInChI=1S/C25H27ClN2O2S/c1-3-4-5-6-7-10-17(2)30-22-14-13-19(26)15-18(22)16-23-24(29)28-21-12-9-8-11-20(21)27-25(28)31-23/h8-9,11-17H,3-7,10H2,1-2H3/b23-16-
InChIKeyJJTIUVYKYPIORY-KQWNVCNZSA-N
XLogP6.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 44615714) is (2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCCCCCCC(C)Oc1ccc(Cl)cc1/C=c1\sc2nc3ccccc3n2c1=O.
What is the InChIKey of (2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is JJTIUVYKYPIORY-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c1-3-4-5-6-7-10-17(2)30-22-14-13-19(26)15-18(22)16-23-24(29)28-21-12-9-8-11-20(21)27-25(28)31-23/h8-9,11-17H,3-7,10H2,1-2H3/b23-16-.
What are the key properties of (2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 455.02 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-chloro-2-nonan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 44615714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).