2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C18H13N3O4S — CID 3269481

IUPAC2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(C)c2nc3sc(=Cc4cccc([N+](=O)[O-])c4O)c(=O)n3c2c1
InChIInChI=1S/C18H13N3O4S/c1-9-6-10(2)15-13(7-9)20-17(23)14(26-18(20)19-15)8-11-4-3-5-12(16(11)22)21(24)25/h3-8,22H,1-2H3
InChIKeyOKNWKFANVVROJR-UHFFFAOYSA-N
MW367.39 g/mol
LogP2.69
Rot. Bonds2

About 2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3269481) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID3269481
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC Name2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(C)c2nc3sc(=Cc4cccc([N+](=O)[O-])c4O)c(=O)n3c2c1
InChIInChI=1S/C18H13N3O4S/c1-9-6-10(2)15-13(7-9)20-17(23)14(26-18(20)19-15)8-11-4-3-5-12(16(11)22)21(24)25/h3-8,22H,1-2H3
InChIKeyOKNWKFANVVROJR-UHFFFAOYSA-N
XLogP2.69
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4571602
2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2860637
(2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5343988
(2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 21208645
(2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126397406
(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2054773
5,7-dimethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1001420
2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6737878
(5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125299
(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124630948
2-[(2-chlorophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 803117
(2Z)-2-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5336256

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3269481) is 2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc(C)c2nc3sc(=Cc4cccc([N+](=O)[O-])c4O)c(=O)n3c2c1.
What is the InChIKey of 2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is OKNWKFANVVROJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S/c1-9-6-10(2)15-13(7-9)20-17(23)14(26-18(20)19-15)8-11-4-3-5-12(16(11)22)21(24)25/h3-8,22H,1-2H3.
What are the key properties of 2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 367.39 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3269481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).