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

C20H10ClN3O4S — CID 5286975

IUPAC(2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)sc2nc3ccccc3n12
InChIInChI=1S/C20H10ClN3O4S/c21-11-5-7-13(16(9-11)24(26)27)17-8-6-12(28-17)10-18-19(25)23-15-4-2-1-3-14(15)22-20(23)29-18/h1-10H/b18-10+
InChIKeyAZARPWMMUILAMF-VCHYOVAHSA-N
MW423.84 g/mol
LogP4.28
Rot. Bonds3

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

(2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 5286975) has the molecular formula C20H10ClN3O4S and a molecular weight of 423.84 g/mol. Its IUPAC name is (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID5286975
Molecular FormulaC20H10ClN3O4S
Molecular Weight423.84 g/mol
Exact Mass423.01
IUPAC Name(2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)sc2nc3ccccc3n12
InChIInChI=1S/C20H10ClN3O4S/c21-11-5-7-13(16(9-11)24(26)27)17-8-6-12(28-17)10-18-19(25)23-15-4-2-1-3-14(15)22-20(23)29-18/h1-10H/b18-10+
InChIKeyAZARPWMMUILAMF-VCHYOVAHSA-N
XLogP4.28
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 54.28
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-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3114589
(2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6081085
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-(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]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2298627
2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1240441
(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-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2257282
acetic acid;2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 171155157
1-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]anthracene-9,10-dione
CID 6737986
(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-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3617688

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 5286975) is (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1/c(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)sc2nc3ccccc3n12.
What is the InChIKey of (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is AZARPWMMUILAMF-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H10ClN3O4S/c21-11-5-7-13(16(9-11)24(26)27)17-8-6-12(28-17)10-18-19(25)23-15-4-2-1-3-14(15)22-20(23)29-18/h1-10H/b18-10+.
What are the key properties of (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 423.84 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 5286975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).