(2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate

C11H8ClFN2O2S — CID 57379964

IUPAC(2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate
SMILESNc1nc(COC(=O)c2c(F)cccc2Cl)cs1
InChIInChI=1S/C11H8ClFN2O2S/c12-7-2-1-3-8(13)9(7)10(16)17-4-6-5-18-11(14)15-6/h1-3,5H,4H2,(H2,14,15)
InChIKeyTXEHPVWGCWTQAS-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.87
Rot. Bonds3

About (2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate

(2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate (PubChem CID 57379964) has the molecular formula C11H8ClFN2O2S and a molecular weight of 286.71 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate
PubChem CID57379964
Molecular FormulaC11H8ClFN2O2S
Molecular Weight286.71 g/mol
Exact Mass286.00
IUPAC Name(2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate
SMILESNc1nc(COC(=O)c2c(F)cccc2Cl)cs1
InChIInChI=1S/C11H8ClFN2O2S/c12-7-2-1-3-8(13)9(7)10(16)17-4-6-5-18-11(14)15-6/h1-3,5H,4H2,(H2,14,15)
InChIKeyTXEHPVWGCWTQAS-UHFFFAOYSA-N
XLogP2.87
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 57379729
CID 57379729
CID 57379730
CID 57379730
CID 57379732
CID 57379732
CID 57379733
CID 57379733
CID 57379734
CID 57379734
CID 57379965
CID 57379965
CID 57379969
CID 57379969
CID 57379970
CID 57379970
CID 57380207
CID 57380207
CID 22415290
CID 22415290
CID 2687293
CID 2687293
CID 7752762
CID 7752762

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate?
The IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate (CID 57379964) is (2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate.
What is the SMILES notation for (2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate?
The canonical SMILES for (2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate is Nc1nc(COC(=O)c2c(F)cccc2Cl)cs1.
What is the InChIKey of (2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate?
The InChIKey is TXEHPVWGCWTQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2S/c12-7-2-1-3-8(13)9(7)10(16)17-4-6-5-18-11(14)15-6/h1-3,5H,4H2,(H2,14,15).
What are the key properties of (2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate?
(2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate has a molecular weight of 286.71 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 57379964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).