2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C24H19N3O4S — CID 2860637

IUPAC2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(C)c2nc3sc(=Cc4ccc(-c5cc(C)c([N+](=O)[O-])cc5C)o4)c(=O)n3c2c1
InChIInChI=1S/C24H19N3O4S/c1-12-7-15(4)22-19(8-12)26-23(28)21(32-24(26)25-22)11-16-5-6-20(31-16)17-9-14(3)18(27(29)30)10-13(17)2/h5-11H,1-4H3
InChIKeyPHYWVVZKTGIKQV-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.86
Rot. Bonds3

About 2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2860637) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID2860637
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(C)c2nc3sc(=Cc4ccc(-c5cc(C)c([N+](=O)[O-])cc5C)o4)c(=O)n3c2c1
InChIInChI=1S/C24H19N3O4S/c1-12-7-15(4)22-19(8-12)26-23(28)21(32-24(26)25-22)11-16-5-6-20(31-16)17-9-14(3)18(27(29)30)10-13(17)2/h5-11H,1-4H3
InChIKeyPHYWVVZKTGIKQV-UHFFFAOYSA-N
XLogP4.86
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.86
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

2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2844221
(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
2-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3269481
2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4571602
(2Z)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1041878
(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)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126398343
(2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5286975
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-[[4-(dimethylamino)phenyl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2054773
2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 1252531

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 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) is 2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc(C)c2nc3sc(=Cc4ccc(-c5cc(C)c([N+](=O)[O-])cc5C)o4)c(=O)n3c2c1.
What is the InChIKey of 2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is PHYWVVZKTGIKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-12-7-15(4)22-19(8-12)26-23(28)21(32-24(26)25-22)11-16-5-6-20(31-16)17-9-14(3)18(27(29)30)10-13(17)2/h5-11H,1-4H3.
What are the key properties of 2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 445.50 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2860637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).