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

C18H11Cl2N3O3S — CID 4571602

IUPAC2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(C)c2nc3sc(=Cc4cc([N+](=O)[O-])c(Cl)cc4Cl)c(=O)n3c2c1
InChIInChI=1S/C18H11Cl2N3O3S/c1-8-3-9(2)16-14(4-8)22-17(24)15(27-18(22)21-16)6-10-5-13(23(25)26)12(20)7-11(10)19/h3-7H,1-2H3
InChIKeyLVAJQMSDRNCPHX-UHFFFAOYSA-N
MW420.28 g/mol
LogP4.29
Rot. Bonds2

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

2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 4571602) has the molecular formula C18H11Cl2N3O3S and a molecular weight of 420.28 g/mol. Its IUPAC name is 2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID4571602
Molecular FormulaC18H11Cl2N3O3S
Molecular Weight420.28 g/mol
Exact Mass418.99
IUPAC Name2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(C)c2nc3sc(=Cc4cc([N+](=O)[O-])c(Cl)cc4Cl)c(=O)n3c2c1
InChIInChI=1S/C18H11Cl2N3O3S/c1-8-3-9(2)16-14(4-8)22-17(24)15(27-18(22)21-16)6-10-5-13(23(25)26)12(20)7-11(10)19/h3-7H,1-2H3
InChIKeyLVAJQMSDRNCPHX-UHFFFAOYSA-N
XLogP4.29
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2-hydroxy-3-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3269481
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
(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2054773
(2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 21208645
(2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5343988
(2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126397406
2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6737878
5,7-dimethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1001420
(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-[(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
(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124630948

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 4571602) is 2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc(C)c2nc3sc(=Cc4cc([N+](=O)[O-])c(Cl)cc4Cl)c(=O)n3c2c1.
What is the InChIKey of 2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is LVAJQMSDRNCPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O3S/c1-8-3-9(2)16-14(4-8)22-17(24)15(27-18(22)21-16)6-10-5-13(23(25)26)12(20)7-11(10)19/h3-7H,1-2H3.
What are the key properties of 2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 420.28 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichloro-5-nitrophenyl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 4571602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).