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

C17H13FN2O3S — CID 2596498

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)NCc1ccc(F)cc1
InChIInChI=1S/C17H13FN2O3S/c18-13-4-1-11(2-5-13)8-19-16(21)9-23-17(22)12-3-6-14-15(7-12)24-10-20-14/h1-7,10H,8-9H2,(H,19,21)
InChIKeyPNZSGXZFILASBL-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.91
Rot. Bonds5

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2596498) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2596498
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)NCc1ccc(F)cc1
InChIInChI=1S/C17H13FN2O3S/c18-13-4-1-11(2-5-13)8-19-16(21)9-23-17(22)12-3-6-14-15(7-12)24-10-20-14/h1-7,10H,8-9H2,(H,19,21)
InChIKeyPNZSGXZFILASBL-UHFFFAOYSA-N
XLogP2.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2596498) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is PNZSGXZFILASBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c18-13-4-1-11(2-5-13)8-19-16(21)9-23-17(22)12-3-6-14-15(7-12)24-10-20-14/h1-7,10H,8-9H2,(H,19,21).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2596498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).