2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

C14H12ClNOS — CID 106818171

IUPAC2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCc1ccc(-c2nc3c(s2)CCCC3=O)cc1Cl
InChIInChI=1S/C14H12ClNOS/c1-8-5-6-9(7-10(8)15)14-16-13-11(17)3-2-4-12(13)18-14/h5-7H,2-4H2,1H3
InChIKeyKYLDEBCELIPQAO-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.29
Rot. Bonds1

About 2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 106818171) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID106818171
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCc1ccc(-c2nc3c(s2)CCCC3=O)cc1Cl
InChIInChI=1S/C14H12ClNOS/c1-8-5-6-9(7-10(8)15)14-16-13-11(17)3-2-4-12(13)18-14/h5-7H,2-4H2,1H3
InChIKeyKYLDEBCELIPQAO-UHFFFAOYSA-N
XLogP4.29
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl)ethan-1-one
CID 2728459
1-[2-(3-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 3814431
(E)-3-(4-chlorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-propen-1-one
CID 5920616
1-[2-(2-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 1477645
2-(4-Chlorophenyl)-5,6-dihydrobenzo[d]thiazol-7(4H)-one
CID 50988845
1-[2-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 2741100
2-(4-Methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
CID 50987722
1-[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one hydrochloride
CID 50988056
(5-Chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone
CID 22887462
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-propen-1-one
CID 5707204
2-(2-Chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione
CID 91022990
2-(2-Chloro-6-fluorophenyl)-6-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione
CID 91271669

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 106818171) is 2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is Cc1ccc(-c2nc3c(s2)CCCC3=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is KYLDEBCELIPQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c1-8-5-6-9(7-10(8)15)14-16-13-11(17)3-2-4-12(13)18-14/h5-7H,2-4H2,1H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 277.78 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 106818171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).