ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate

C16H12ClNO2S — CID 95930233

IUPACethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccccc3Cl)sc2c1
InChIInChI=1S/C16H12ClNO2S/c1-2-20-16(19)10-7-8-13-14(9-10)21-15(18-13)11-5-3-4-6-12(11)17/h3-9H,2H2,1H3
InChIKeyFAPUOFDJKYQFLJ-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.79
Rot. Bonds3

About ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 95930233) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
PubChem CID95930233
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Nameethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccccc3Cl)sc2c1
InChIInChI=1S/C16H12ClNO2S/c1-2-20-16(19)10-7-8-13-14(9-10)21-15(18-13)11-5-3-4-6-12(11)17/h3-9H,2H2,1H3
InChIKeyFAPUOFDJKYQFLJ-UHFFFAOYSA-N
XLogP4.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
CID 95909727
ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930252
ethyl 2-(2-chlorophenyl)-4-hydroxy-1,3-thiazole-5-carboxylate
CID 2737429
ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776103
ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 96536531
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
2-[[2-(2-chlorophenyl)-1,3-benzothiazol-6-yl]oxy]ethanamine
CID 82190045
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3378109
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate
CID 110827349
prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate
CID 95909734

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate (CID 95930233) is ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(-c3ccccc3Cl)sc2c1.
What is the InChIKey of ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is FAPUOFDJKYQFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c1-2-20-16(19)10-7-8-13-14(9-10)21-15(18-13)11-5-3-4-6-12(11)17/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 317.80 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 95930233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).