2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid

C18H14FNO2S2 — CID 88827149

IUPAC2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid
SMILESCc1cc(C(S)(C(=O)O)c2nccs2)ccc1-c1ccc(F)cc1
InChIInChI=1S/C18H14FNO2S2/c1-11-10-13(18(23,17(21)22)16-20-8-9-24-16)4-7-15(11)12-2-5-14(19)6-3-12/h2-10,23H,1H3,(H,21,22)
InChIKeyKTUWTADRPXJSOT-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.52
Rot. Bonds4

About 2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid

2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid (PubChem CID 88827149) has the molecular formula C18H14FNO2S2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid
PubChem CID88827149
Molecular FormulaC18H14FNO2S2
Molecular Weight359.45 g/mol
Exact Mass359.04
IUPAC Name2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid
SMILESCc1cc(C(S)(C(=O)O)c2nccs2)ccc1-c1ccc(F)cc1
InChIInChI=1S/C18H14FNO2S2/c1-11-10-13(18(23,17(21)22)16-20-8-9-24-16)4-7-15(11)12-2-5-14(19)6-3-12/h2-10,23H,1H3,(H,21,22)
InChIKeyKTUWTADRPXJSOT-UHFFFAOYSA-N
XLogP4.52
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid (CID 88827149) is 2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid is Cc1cc(C(S)(C(=O)O)c2nccs2)ccc1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid?
The InChIKey is KTUWTADRPXJSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2S2/c1-11-10-13(18(23,17(21)22)16-20-8-9-24-16)4-7-15(11)12-2-5-14(19)6-3-12/h2-10,23H,1H3,(H,21,22).
What are the key properties of 2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid?
2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid has a molecular weight of 359.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-3-methylphenyl]-2-sulfanyl-2-(1,3-thiazol-2-yl)acetic acid is sourced from PubChem (CID 88827149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).