[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C16H10ClFN2O3S — CID 9107649

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C16H10ClFN2O3S/c17-10-2-3-11(18)13(6-10)20-15(21)7-23-16(22)9-1-4-12-14(5-9)24-8-19-12/h1-6,8H,7H2,(H,20,21)
InChIKeyYRCYJMCJMNLURC-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.88
Rot. Bonds4

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 9107649) has the molecular formula C16H10ClFN2O3S and a molecular weight of 364.79 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID9107649
Molecular FormulaC16H10ClFN2O3S
Molecular Weight364.79 g/mol
Exact Mass364.01
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C16H10ClFN2O3S/c17-10-2-3-11(18)13(6-10)20-15(21)7-23-16(22)9-1-4-12-14(5-9)24-8-19-12/h1-6,8H,7H2,(H,20,21)
InChIKeyYRCYJMCJMNLURC-UHFFFAOYSA-N
XLogP3.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 9107649) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is YRCYJMCJMNLURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O3S/c17-10-2-3-11(18)13(6-10)20-15(21)7-23-16(22)9-1-4-12-14(5-9)24-8-19-12/h1-6,8H,7H2,(H,20,21).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 364.79 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 9107649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).