(2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C18H12ClN3O4S — CID 126397406

IUPAC(2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc2nc3s/c(=C\c4cc(Cl)cc([N+](=O)[O-])c4O)c(=O)n3c2cc1C
InChIInChI=1S/C18H12ClN3O4S/c1-8-3-12-13(4-9(8)2)21-17(24)15(27-18(21)20-12)6-10-5-11(19)7-14(16(10)23)22(25)26/h3-7,23H,1-2H3/b15-6-
InChIKeyOBLQUFFGZHUWGH-UUASQNMZSA-N
MW401.83 g/mol
LogP3.34
Rot. Bonds2

About (2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 126397406) has the molecular formula C18H12ClN3O4S and a molecular weight of 401.83 g/mol. Its IUPAC name is (2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID126397406
Molecular FormulaC18H12ClN3O4S
Molecular Weight401.83 g/mol
Exact Mass401.02
IUPAC Name(2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc2nc3s/c(=C\c4cc(Cl)cc([N+](=O)[O-])c4O)c(=O)n3c2cc1C
InChIInChI=1S/C18H12ClN3O4S/c1-8-3-12-13(4-9(8)2)21-17(24)15(27-18(21)20-12)6-10-5-11(19)7-14(16(10)23)22(25)26/h3-7,23H,1-2H3/b15-6-
InChIKeyOBLQUFFGZHUWGH-UUASQNMZSA-N
XLogP3.34
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.34
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'}

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Related Compounds

(2E)-6,7-dimethyl-2-[(2,4,5-trimethylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 744064
(2Z)-2-[(2,4-dichlorophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2256179
2-[(2-chlorophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 803117
(2E)-2-[(4-chlorophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2258711
(2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5287097
(2Z)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 999035
2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3269481
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4017118
(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
(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126393844
(2Z)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2257282
2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4571602

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 126397406) is (2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc2nc3s/c(=C\c4cc(Cl)cc([N+](=O)[O-])c4O)c(=O)n3c2cc1C.
What is the InChIKey of (2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is OBLQUFFGZHUWGH-UUASQNMZSA-N. The full InChI is InChI=1S/C18H12ClN3O4S/c1-8-3-12-13(4-9(8)2)21-17(24)15(27-18(21)20-12)6-10-5-11(19)7-14(16(10)23)22(25)26/h3-7,23H,1-2H3/b15-6-.
What are the key properties of (2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 401.83 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 126397406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).