methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate

C15H13ClFNO4S — CID 170088093

IUPACmethyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate
SMILESCOC(=O)c1cc(OC2CCOC2)cc(-c2ncc(Cl)s2)c1F
InChIInChI=1S/C15H13ClFNO4S/c1-20-15(19)11-5-9(22-8-2-3-21-7-8)4-10(13(11)17)14-18-6-12(16)23-14/h4-6,8H,2-3,7H2,1H3
InChIKeyQMRQSFURIPLISN-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.56
Rot. Bonds4

About methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate

methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate (PubChem CID 170088093) has the molecular formula C15H13ClFNO4S and a molecular weight of 357.79 g/mol. Its IUPAC name is methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate
PubChem CID170088093
Molecular FormulaC15H13ClFNO4S
Molecular Weight357.79 g/mol
Exact Mass357.02
IUPAC Namemethyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate
SMILESCOC(=O)c1cc(OC2CCOC2)cc(-c2ncc(Cl)s2)c1F
InChIInChI=1S/C15H13ClFNO4S/c1-20-15(19)11-5-9(22-8-2-3-21-7-8)4-10(13(11)17)14-18-6-12(16)23-14/h4-6,8H,2-3,7H2,1H3
InChIKeyQMRQSFURIPLISN-UHFFFAOYSA-N
XLogP3.56
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate?
The IUPAC name of methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate (CID 170088093) is methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate.
What is the SMILES notation for methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate?
The canonical SMILES for methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate is COC(=O)c1cc(OC2CCOC2)cc(-c2ncc(Cl)s2)c1F.
What is the InChIKey of methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate?
The InChIKey is QMRQSFURIPLISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO4S/c1-20-15(19)11-5-9(22-8-2-3-21-7-8)4-10(13(11)17)14-18-6-12(16)23-14/h4-6,8H,2-3,7H2,1H3.
What are the key properties of methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate?
methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate has a molecular weight of 357.79 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-5-(oxolan-3-yloxy)benzoate is sourced from PubChem (CID 170088093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).