(2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

C18H16ClNO3S — CID 985793

IUPAC(2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCc1ccc(COC(=O)Cn2c(=O)sc3cccc(Cl)c32)c(C)c1
InChIInChI=1S/C18H16ClNO3S/c1-11-6-7-13(12(2)8-11)10-23-16(21)9-20-17-14(19)4-3-5-15(17)24-18(20)22/h3-8H,9-10H2,1-2H3
InChIKeyKRNJTBJWSASBFZ-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.08
Rot. Bonds4

About (2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

(2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 985793) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID985793
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name(2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCc1ccc(COC(=O)Cn2c(=O)sc3cccc(Cl)c32)c(C)c1
InChIInChI=1S/C18H16ClNO3S/c1-11-6-7-13(12(2)8-11)10-23-16(21)9-20-17-14(19)4-3-5-15(17)24-18(20)22/h3-8H,9-10H2,1-2H3
InChIKeyKRNJTBJWSASBFZ-UHFFFAOYSA-N
XLogP4.08
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 166369145
2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 41097979
(4-nitrophenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5210000
(2-formylphenyl) 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 44721414
(2,4-dimethylphenyl)methyl 2-aminoacetate
CID 82112007
ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate;2-hydroxyethyl(trimethyl)azanium
CID 167602014
ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204310
2-(2,4-dimethylphenyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42524668
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959
(4-chloro-2-oxo-1,3-benzothiazol-3-yl) acetate
CID 57256140
ethyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 14221219

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of (2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (CID 985793) is (2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for (2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for (2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is Cc1ccc(COC(=O)Cn2c(=O)sc3cccc(Cl)c32)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is KRNJTBJWSASBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-11-6-7-13(12(2)8-11)10-23-16(21)9-20-17-14(19)4-3-5-15(17)24-18(20)22/h3-8H,9-10H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
(2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 361.85 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)methyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 985793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).