6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C18H13N3O4S — CID 1424803

IUPAC6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc2nc3sc(=CC=Cc4ccc([N+](=O)[O-])o4)c(=O)n3c2cc1C
InChIInChI=1S/C18H13N3O4S/c1-10-8-13-14(9-11(10)2)20-17(22)15(26-18(20)19-13)5-3-4-12-6-7-16(25-12)21(23)24/h3-9H,1-2H3
InChIKeyZSMHXNMDHIWDJM-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.24
Rot. Bonds3

About 6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 1424803) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID1424803
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC Name6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc2nc3sc(=CC=Cc4ccc([N+](=O)[O-])o4)c(=O)n3c2cc1C
InChIInChI=1S/C18H13N3O4S/c1-10-8-13-14(9-11(10)2)20-17(22)15(26-18(20)19-13)5-3-4-12-6-7-16(25-12)21(23)24/h3-9H,1-2H3
InChIKeyZSMHXNMDHIWDJM-UHFFFAOYSA-N
XLogP3.24
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
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

(6E)-6-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 24846833
(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
(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
(2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126398343
2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1355625
(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
(2E)-6,7-dimethyl-2-[(2,4,5-trimethylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 744064
2-[5-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 2173771
(2Z)-6,7-dimethyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126396449
(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-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5290947

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 1424803) is 6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc2nc3sc(=CC=Cc4ccc([N+](=O)[O-])o4)c(=O)n3c2cc1C.
What is the InChIKey of 6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is ZSMHXNMDHIWDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S/c1-10-8-13-14(9-11(10)2)20-17(22)15(26-18(20)19-13)5-3-4-12-6-7-16(25-12)21(23)24/h3-9H,1-2H3.
What are the key properties of 6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 367.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 1424803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).