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

C14H8ClNO2S — CID 18075207

IUPAC(2-chlorophenyl) 1,3-benzothiazole-6-carboxylate
SMILESO=C(Oc1ccccc1Cl)c1ccc2ncsc2c1
InChIInChI=1S/C14H8ClNO2S/c15-10-3-1-2-4-12(10)18-14(17)9-5-6-11-13(7-9)19-8-16-11/h1-8H
InChIKeyVIQXLZNAOVBDNV-UHFFFAOYSA-N
MW289.74 g/mol
LogP4.17
Rot. Bonds2

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

(2-chlorophenyl) 1,3-benzothiazole-6-carboxylate (PubChem CID 18075207) has the molecular formula C14H8ClNO2S and a molecular weight of 289.74 g/mol. Its IUPAC name is (2-chlorophenyl) 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 1,3-benzothiazole-6-carboxylate
PubChem CID18075207
Molecular FormulaC14H8ClNO2S
Molecular Weight289.74 g/mol
Exact Mass289.00
IUPAC Name(2-chlorophenyl) 1,3-benzothiazole-6-carboxylate
SMILESO=C(Oc1ccccc1Cl)c1ccc2ncsc2c1
InChIInChI=1S/C14H8ClNO2S/c15-10-3-1-2-4-12(10)18-14(17)9-5-6-11-13(7-9)19-8-16-11/h1-8H
InChIKeyVIQXLZNAOVBDNV-UHFFFAOYSA-N
XLogP4.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-bromophenyl) 1,3-benzothiazole-6-carboxylate
CID 18083330
(2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate
CID 16551335
[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 42983019
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 112759028
(4-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 7276691
(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
CID 2597277
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2633854
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
(2-chlorophenyl) 4-ethylbenzoate
CID 583746
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 1,3-benzothiazole-6-carboxylate?
The IUPAC name of (2-chlorophenyl) 1,3-benzothiazole-6-carboxylate (CID 18075207) is (2-chlorophenyl) 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (2-chlorophenyl) 1,3-benzothiazole-6-carboxylate is O=C(Oc1ccccc1Cl)c1ccc2ncsc2c1.
What is the InChIKey of (2-chlorophenyl) 1,3-benzothiazole-6-carboxylate?
The InChIKey is VIQXLZNAOVBDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2S/c15-10-3-1-2-4-12(10)18-14(17)9-5-6-11-13(7-9)19-8-16-11/h1-8H.
What are the key properties of (2-chlorophenyl) 1,3-benzothiazole-6-carboxylate?
(2-chlorophenyl) 1,3-benzothiazole-6-carboxylate has a molecular weight of 289.74 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 18075207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).