2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid

C11H11NO2S2 — CID 2484170

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C11H11NO2S2/c13-10(14)9-4-2-1-3-8(9)7-16-11-12-5-6-15-11/h1-4H,5-7H2,(H,13,14)
InChIKeyROMGEHCOFRTOIH-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.72
Rot. Bonds3

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid (PubChem CID 2484170) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
PubChem CID2484170
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C11H11NO2S2/c13-10(14)9-4-2-1-3-8(9)7-16-11-12-5-6-15-11/h1-4H,5-7H2,(H,13,14)
InChIKeyROMGEHCOFRTOIH-UHFFFAOYSA-N
XLogP2.72
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid (CID 2484170) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccccc1CSC1=NCCS1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is ROMGEHCOFRTOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c13-10(14)9-4-2-1-3-8(9)7-16-11-12-5-6-15-11/h1-4H,5-7H2,(H,13,14).
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 253.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 2484170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).