methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate

C12H10FNO2S2 — CID 80572631

IUPACmethyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(CSc2ccc(F)cc2)s1
InChIInChI=1S/C12H10FNO2S2/c1-16-12(15)10-6-14-11(18-10)7-17-9-4-2-8(13)3-5-9/h2-6H,7H2,1H3
InChIKeyKSWDKAHFYYDJFI-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.36
Rot. Bonds4

About methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate

methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate (PubChem CID 80572631) has the molecular formula C12H10FNO2S2 and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate
PubChem CID80572631
Molecular FormulaC12H10FNO2S2
Molecular Weight283.35 g/mol
Exact Mass283.01
IUPAC Namemethyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(CSc2ccc(F)cc2)s1
InChIInChI=1S/C12H10FNO2S2/c1-16-12(15)10-6-14-11(18-10)7-17-9-4-2-8(13)3-5-9/h2-6H,7H2,1H3
InChIKeyKSWDKAHFYYDJFI-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate (CID 80572631) is methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(CSc2ccc(F)cc2)s1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate?
The InChIKey is KSWDKAHFYYDJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S2/c1-16-12(15)10-6-14-11(18-10)7-17-9-4-2-8(13)3-5-9/h2-6H,7H2,1H3.
What are the key properties of methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate?
methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate 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-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80572631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).