4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid

C7H9NO4S2 — CID 170819638

IUPAC4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(C(O)C(O)CS)cs1
InChIInChI=1S/C7H9NO4S2/c9-4(1-13)5(10)3-2-14-6(8-3)7(11)12/h2,4-5,9-10,13H,1H2,(H,11,12)
InChIKeySKZOITWKHOSNNO-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.17
Rot. Bonds4

About 4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid

4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 170819638) has the molecular formula C7H9NO4S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid
PubChem CID170819638
Molecular FormulaC7H9NO4S2
Molecular Weight235.29 g/mol
Exact Mass235.00
IUPAC Name4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(C(O)C(O)CS)cs1
InChIInChI=1S/C7H9NO4S2/c9-4(1-13)5(10)3-2-14-6(8-3)7(11)12/h2,4-5,9-10,13H,1H2,(H,11,12)
InChIKeySKZOITWKHOSNNO-UHFFFAOYSA-N
XLogP0.17
TPSA90.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid (CID 170819638) is 4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(C(O)C(O)CS)cs1.
What is the InChIKey of 4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is SKZOITWKHOSNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S2/c9-4(1-13)5(10)3-2-14-6(8-3)7(11)12/h2,4-5,9-10,13H,1H2,(H,11,12).
What are the key properties of 4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid?
4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 170819638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).