2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid

C6H7NO2S2 — CID 22406098

IUPAC2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nc(CS)cs1
InChIInChI=1S/C6H7NO2S2/c8-6(9)1-5-7-4(2-10)3-11-5/h3,10H,1-2H2,(H,8,9)
InChIKeyHXRKLTXCAFNODF-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.20
Rot. Bonds3

About 2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid

2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid (PubChem CID 22406098) has the molecular formula C6H7NO2S2 and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid
PubChem CID22406098
Molecular FormulaC6H7NO2S2
Molecular Weight189.26 g/mol
Exact Mass188.99
IUPAC Name2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nc(CS)cs1
InChIInChI=1S/C6H7NO2S2/c8-6(9)1-5-7-4(2-10)3-11-5/h3,10H,1-2H2,(H,8,9)
InChIKeyHXRKLTXCAFNODF-UHFFFAOYSA-N
XLogP1.20
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.20
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-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid?
The IUPAC name of 2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid (CID 22406098) is 2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid is O=C(O)Cc1nc(CS)cs1.
What is the InChIKey of 2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid?
The InChIKey is HXRKLTXCAFNODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S2/c8-6(9)1-5-7-4(2-10)3-11-5/h3,10H,1-2H2,(H,8,9).
What are the key properties of 2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid?
2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid has a molecular weight of 189.26 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid is sourced from PubChem (CID 22406098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).