1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate

C17H13FN2O3S — CID 2379576

IUPAC1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccccc1F)OCc1nc2ccccc2s1
InChIInChI=1S/C17H13FN2O3S/c18-12-6-2-1-5-11(12)17(22)19-9-16(21)23-10-15-20-13-7-3-4-8-14(13)24-15/h1-8H,9-10H2,(H,19,22)
InChIKeyNGDQPHQQKDMVNO-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.91
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate

1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate (PubChem CID 2379576) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate
PubChem CID2379576
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccccc1F)OCc1nc2ccccc2s1
InChIInChI=1S/C17H13FN2O3S/c18-12-6-2-1-5-11(12)17(22)19-9-16(21)23-10-15-20-13-7-3-4-8-14(13)24-15/h1-8H,9-10H2,(H,19,22)
InChIKeyNGDQPHQQKDMVNO-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 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate (CID 2379576) is 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate is O=C(CNC(=O)c1ccccc1F)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate?
The InChIKey is NGDQPHQQKDMVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c18-12-6-2-1-5-11(12)17(22)19-9-16(21)23-10-15-20-13-7-3-4-8-14(13)24-15/h1-8H,9-10H2,(H,19,22).
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate?
1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate 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 1,3-benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 2379576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).