2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid

C10H9NO3S3 — CID 54008190

IUPAC2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(Cc2cccs2)sc1=S
InChIInChI=1S/C10H9NO3S3/c12-8(13)5-11-9(14)7(17-10(11)15)4-6-2-1-3-16-6/h1-3,14H,4-5H2,(H,12,13)
InChIKeyKQJVFGAYLOQXGF-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.72
Rot. Bonds4

About 2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid

2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid (PubChem CID 54008190) has the molecular formula C10H9NO3S3 and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid
PubChem CID54008190
Molecular FormulaC10H9NO3S3
Molecular Weight287.39 g/mol
Exact Mass286.97
IUPAC Name2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(Cc2cccs2)sc1=S
InChIInChI=1S/C10H9NO3S3/c12-8(13)5-11-9(14)7(17-10(11)15)4-6-2-1-3-16-6/h1-3,14H,4-5H2,(H,12,13)
InChIKeyKQJVFGAYLOQXGF-UHFFFAOYSA-N
XLogP2.72
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyacetic acid;2-(thiophen-2-ylmethyl)thiophene
CID 22416732
[2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-dithiol-4-yl]-thiophen-2-ylmethanone
CID 10854676
2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetic acid
CID 21480801
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
2-(2-oxo-4-thiophen-2-yl-1,3-thiazol-3-yl)acetic acid
CID 16768259
2-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 62502518
4-(thiophen-2-ylmethyl)phenol
CID 605440
2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 155808272
2-[5-[2-(4,5-dihydro-1,3-thiazol-2-yl)but-1-enyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 173390144

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid (CID 54008190) is 2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid is O=C(O)Cn1c(O)c(Cc2cccs2)sc1=S.
What is the InChIKey of 2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid?
The InChIKey is KQJVFGAYLOQXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S3/c12-8(13)5-11-9(14)7(17-10(11)15)4-6-2-1-3-16-6/h1-3,14H,4-5H2,(H,12,13).
What are the key properties of 2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid?
2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid has a molecular weight of 287.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 54008190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).