[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C16H9Cl2NO3S — CID 42983019

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H9Cl2NO3S/c17-11-3-1-9(5-12(11)18)14(20)7-22-16(21)10-2-4-13-15(6-10)23-8-19-13/h1-6,8H,7H2
InChIKeyZXBQWWIRUPVLOV-UHFFFAOYSA-N
MW366.23 g/mol
LogP4.64
Rot. Bonds4

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 42983019) has the molecular formula C16H9Cl2NO3S and a molecular weight of 366.23 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID42983019
Molecular FormulaC16H9Cl2NO3S
Molecular Weight366.23 g/mol
Exact Mass364.97
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H9Cl2NO3S/c17-11-3-1-9(5-12(11)18)14(20)7-22-16(21)10-2-4-13-15(6-10)23-8-19-13/h1-6,8H,7H2
InChIKeyZXBQWWIRUPVLOV-UHFFFAOYSA-N
XLogP4.64
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7190280
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8520615
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596681
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
CID 2597277
(2-chlorophenyl) 1,3-benzothiazole-6-carboxylate
CID 18075207
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596743
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7043789
(4-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 7276691
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate
CID 126186853

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 42983019) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is ZXBQWWIRUPVLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO3S/c17-11-3-1-9(5-12(11)18)14(20)7-22-16(21)10-2-4-13-15(6-10)23-8-19-13/h1-6,8H,7H2.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 366.23 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 42983019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).