2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C20H13ClN4OS — CID 3800682

IUPAC2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=c1sc2nc3ccccc3n2c1=O
InChIInChI=1S/C20H13ClN4OS/c1-12-14(18(21)25(23-12)13-7-3-2-4-8-13)11-17-19(26)24-16-10-6-5-9-15(16)22-20(24)27-17/h2-11H,1H3
InChIKeySJACWJWGUPTGKB-UHFFFAOYSA-N
MW392.87 g/mol
LogP3.60
Rot. Bonds2

About 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3800682) has the molecular formula C20H13ClN4OS and a molecular weight of 392.87 g/mol. Its IUPAC name is 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID3800682
Molecular FormulaC20H13ClN4OS
Molecular Weight392.87 g/mol
Exact Mass392.05
IUPAC Name2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=c1sc2nc3ccccc3n2c1=O
InChIInChI=1S/C20H13ClN4OS/c1-12-14(18(21)25(23-12)13-7-3-2-4-8-13)11-17-19(26)24-16-10-6-5-9-15(16)22-20(24)27-17/h2-11H,1H3
InChIKeySJACWJWGUPTGKB-UHFFFAOYSA-N
XLogP3.60
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3126656
2-[(2,4,6-trichloro-3-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2904047
2-[[4-(N-methylanilino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3550266
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 682128
(2Z)-2-[(3-chloro-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 847974
(2Z)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2065735
4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]benzonitrile
CID 92967136
(2Z)-2-[(2-methoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1005041
(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2289829
(2Z)-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 684666
2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889151
2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1363072

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3800682) is 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1nn(-c2ccccc2)c(Cl)c1C=c1sc2nc3ccccc3n2c1=O.
What is the InChIKey of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is SJACWJWGUPTGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4OS/c1-12-14(18(21)25(23-12)13-7-3-2-4-8-13)11-17-19(26)24-16-10-6-5-9-15(16)22-20(24)27-17/h2-11H,1H3.
What are the key properties of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 392.87 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3800682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).