[2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C16H11ClN2O3S — CID 2597030

IUPAC[2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1Cl
InChIInChI=1S/C16H11ClN2O3S/c17-11-3-1-2-4-12(11)19-15(20)8-22-16(21)10-5-6-13-14(7-10)23-9-18-13/h1-7,9H,8H2,(H,19,20)
InChIKeyOCLHXMDFJPMYDG-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.75
Rot. Bonds4

About [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2597030) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2597030
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1Cl
InChIInChI=1S/C16H11ClN2O3S/c17-11-3-1-2-4-12(11)19-15(20)8-22-16(21)10-5-6-13-14(7-10)23-9-18-13/h1-7,9H,8H2,(H,19,20)
InChIKeyOCLHXMDFJPMYDG-UHFFFAOYSA-N
XLogP3.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2597030) is [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is OCLHXMDFJPMYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c17-11-3-1-2-4-12(11)19-15(20)8-22-16(21)10-5-6-13-14(7-10)23-9-18-13/h1-7,9H,8H2,(H,19,20).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 346.80 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2597030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).