methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate

C12H10FNO2S2 — CID 103749682

IUPACmethyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2nccs2)cc1F
InChIInChI=1S/C12H10FNO2S2/c1-16-11(15)9-3-2-8(6-10(9)13)7-18-12-14-4-5-17-12/h2-6H,7H2,1H3
InChIKeyQMDQQSBZBWOMSU-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.36
Rot. Bonds4

About methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate

methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 103749682) has the molecular formula C12H10FNO2S2 and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID103749682
Molecular FormulaC12H10FNO2S2
Molecular Weight283.35 g/mol
Exact Mass283.01
IUPAC Namemethyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2nccs2)cc1F
InChIInChI=1S/C12H10FNO2S2/c1-16-11(15)9-3-2-8(6-10(9)13)7-18-12-14-4-5-17-12/h2-6H,7H2,1H3
InChIKeyQMDQQSBZBWOMSU-UHFFFAOYSA-N
XLogP3.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 103749682) is methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate is COC(=O)c1ccc(CSc2nccs2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is QMDQQSBZBWOMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S2/c1-16-11(15)9-3-2-8(6-10(9)13)7-18-12-14-4-5-17-12/h2-6H,7H2,1H3.
What are the key properties of methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate?
methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 283.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 103749682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).