[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C17H13FN2O3S — CID 2596575

IUPAC[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1ccc(F)cc1NC(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C17H13FN2O3S/c1-10-2-4-12(18)7-14(10)20-16(21)8-23-17(22)11-3-5-13-15(6-11)24-9-19-13/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyJMSRDYISSIIRSC-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.54
Rot. Bonds4

About [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2596575) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2596575
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1ccc(F)cc1NC(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C17H13FN2O3S/c1-10-2-4-12(18)7-14(10)20-16(21)8-23-17(22)11-3-5-13-15(6-11)24-9-19-13/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyJMSRDYISSIIRSC-UHFFFAOYSA-N
XLogP3.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2596575) is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is Cc1ccc(F)cc1NC(=O)COC(=O)c1ccc2ncsc2c1.
What is the InChIKey of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is JMSRDYISSIIRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-10-2-4-12(18)7-14(10)20-16(21)8-23-17(22)11-3-5-13-15(6-11)24-9-19-13/h2-7,9H,8H2,1H3,(H,20,21).
What are the key properties of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2596575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).