(2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate

C14H13FN2O3S — CID 154775171

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate
SMILESCC(=O)Nc1ccc(F)c(C(=O)OCc2csc(C)n2)c1
InChIInChI=1S/C14H13FN2O3S/c1-8(18)16-10-3-4-13(15)12(5-10)14(19)20-6-11-7-21-9(2)17-11/h3-5,7H,6H2,1-2H3,(H,16,18)
InChIKeyBRYPOOFLNSKMLC-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.91
Rot. Bonds4

About (2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate

(2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate (PubChem CID 154775171) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate
PubChem CID154775171
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate
SMILESCC(=O)Nc1ccc(F)c(C(=O)OCc2csc(C)n2)c1
InChIInChI=1S/C14H13FN2O3S/c1-8(18)16-10-3-4-13(15)12(5-10)14(19)20-6-11-7-21-9(2)17-11/h3-5,7H,6H2,1-2H3,(H,16,18)
InChIKeyBRYPOOFLNSKMLC-UHFFFAOYSA-N
XLogP2.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chloro-4-methylquinolin-2-yl)methyl 5-acetamido-2-fluorobenzoate
CID 71887345
N-[4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]phenyl]acetamide
CID 86856078
(2-methyl-1,3-thiazol-4-yl)methyl 4-amino-2-methylbenzoate
CID 64982506
N-[2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]acetamide
CID 54862658
but-2-enyl 5-acetamido-2-fluorobenzoate
CID 76868997
(2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate
CID 60564471
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7725960
(2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
CID 103720421
(2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate
CID 30764484
ethyl 5-(carbamothioylamino)-2-fluorobenzoate
CID 169356235
2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate
CID 60568176

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate (CID 154775171) is (2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate is CC(=O)Nc1ccc(F)c(C(=O)OCc2csc(C)n2)c1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate?
The InChIKey is BRYPOOFLNSKMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-8(18)16-10-3-4-13(15)12(5-10)14(19)20-6-11-7-21-9(2)17-11/h3-5,7H,6H2,1-2H3,(H,16,18).
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate?
(2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate has a molecular weight of 308.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate is sourced from PubChem (CID 154775171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).