2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C23H17N3O5S — CID 1355625

IUPAC2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=c2sc3nc4cc(C)c(C)cc4n3c2=O)o1
InChIInChI=1S/C23H17N3O5S/c1-12-8-17-18(9-13(12)2)25-22(27)21(32-23(25)24-17)11-15-5-7-19(31-15)16-6-4-14(26(28)29)10-20(16)30-3/h4-11H,1-3H3
InChIKeyASWCFAQJGPZMDO-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.25
Rot. Bonds4

About 2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 1355625) has the molecular formula C23H17N3O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID1355625
Molecular FormulaC23H17N3O5S
Molecular Weight447.47 g/mol
Exact Mass447.09
IUPAC Name2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=c2sc3nc4cc(C)c(C)cc4n3c2=O)o1
InChIInChI=1S/C23H17N3O5S/c1-12-8-17-18(9-13(12)2)25-22(27)21(32-23(25)24-17)11-15-5-7-19(31-15)16-6-4-14(26(28)29)10-20(16)30-3/h4-11H,1-3H3
InChIKeyASWCFAQJGPZMDO-UHFFFAOYSA-N
XLogP4.25
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126398343
(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
(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
(2Z)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1041878
(2E)-2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5290947
2-[5-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 2173771
2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2859433
2-chloro-5-[5-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 7000497
2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2844221
3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 5286716
2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1240441

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 1355625) is 2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1cc([N+](=O)[O-])ccc1-c1ccc(C=c2sc3nc4cc(C)c(C)cc4n3c2=O)o1.
What is the InChIKey of 2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is ASWCFAQJGPZMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5S/c1-12-8-17-18(9-13(12)2)25-22(27)21(32-23(25)24-17)11-15-5-7-19(31-15)16-6-4-14(26(28)29)10-20(16)30-3/h4-11H,1-3H3.
What are the key properties of 2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 447.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 1355625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).