1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate

C13H11FN2O3S — CID 75518259

IUPAC1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate
SMILESCC(=O)Nc1cc(C(=O)OCc2cncs2)ccc1F
InChIInChI=1S/C13H11FN2O3S/c1-8(17)16-12-4-9(2-3-11(12)14)13(18)19-6-10-5-15-7-20-10/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyXOLMNIYVPDTBKX-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.60
Rot. Bonds4

About 1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate

1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate (PubChem CID 75518259) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate
PubChem CID75518259
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate
SMILESCC(=O)Nc1cc(C(=O)OCc2cncs2)ccc1F
InChIInChI=1S/C13H11FN2O3S/c1-8(17)16-12-4-9(2-3-11(12)14)13(18)19-6-10-5-15-7-20-10/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyXOLMNIYVPDTBKX-UHFFFAOYSA-N
XLogP2.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-thiazol-5-ylmethyl 5-methylpyridine-3-carboxylate
CID 86791542
(2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate
CID 47069815
2-butoxyethyl 3-acetamido-4-fluorobenzoate
CID 52736601
oxolan-2-ylmethyl 3-acetamido-4-fluorobenzoate
CID 60568461
3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate
CID 60564285
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
[2-(1,3-thiazol-4-ylmethoxy)phenyl] 3-acetamido-4-fluorobenzoate
CID 75524740
3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide
CID 119406204
(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate
CID 86826393
methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate
CID 62786661
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate
CID 47585429
methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
CID 104577397

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate (CID 75518259) is 1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate is CC(=O)Nc1cc(C(=O)OCc2cncs2)ccc1F.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate?
The InChIKey is XOLMNIYVPDTBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c1-8(17)16-12-4-9(2-3-11(12)14)13(18)19-6-10-5-15-7-20-10/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate?
1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate has a molecular weight of 294.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate is sourced from PubChem (CID 75518259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).