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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Related Compounds

2-[1-(3-Fluorobenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430047
3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 2107270
2-(((2-Amino-6-benzothiazolyl)carbonyl)amino)ethyl cyclohexanecarboxylate
CID 3160408
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methylbenzamide
CID 8085236
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-N-methylbenzamide
CID 16316743
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-difluoro-N-methylbenzamide
CID 16320216
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethylbenzamide
CID 24236869
n-[2-(Hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)benzamide
CID 11610007
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-fluorobenzamide
CID 694401
4-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
CID 2098266
1,3-Benzothiazol-2-ylmethyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 2110316
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-[(2-fluorobenzoyl)amino]acetate
CID 2367074

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).