1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate

C16H13FN2O4S2 — CID 7982945

IUPAC1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1ccccc1F)OCc1nc2ccccc2s1
InChIInChI=1S/C16H13FN2O4S2/c17-11-5-1-4-8-14(11)25(21,22)18-9-16(20)23-10-15-19-12-6-2-3-7-13(12)24-15/h1-8,18H,9-10H2
InChIKeyOXMIEULPGIPXRH-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.46
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate

1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate (PubChem CID 7982945) has the molecular formula C16H13FN2O4S2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate
PubChem CID7982945
Molecular FormulaC16H13FN2O4S2
Molecular Weight380.42 g/mol
Exact Mass380.03
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1ccccc1F)OCc1nc2ccccc2s1
InChIInChI=1S/C16H13FN2O4S2/c17-11-5-1-4-8-14(11)25(21,22)18-9-16(20)23-10-15-19-12-6-2-3-7-13(12)24-15/h1-8,18H,9-10H2
InChIKeyOXMIEULPGIPXRH-UHFFFAOYSA-N
XLogP2.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate (CID 7982945) is 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate is O=C(CNS(=O)(=O)c1ccccc1F)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate?
The InChIKey is OXMIEULPGIPXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S2/c17-11-5-1-4-8-14(11)25(21,22)18-9-16(20)23-10-15-19-12-6-2-3-7-13(12)24-15/h1-8,18H,9-10H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate?
1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate has a molecular weight of 380.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7982945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).