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

C10H14N2O3S2 — CID 135754914

IUPAC2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCC(C)C/N=C/c1sc(=S)n(CC(=O)O)c1O
InChIInChI=1S/C10H14N2O3S2/c1-6(2)3-11-4-7-9(15)12(5-8(13)14)10(16)17-7/h4,6,15H,3,5H2,1-2H3,(H,13,14)/b11-4+
InChIKeyHVPGCRBTRPOVHZ-NYYWCZLTSA-N
MW274.37 g/mol
LogP2.14
Rot. Bonds5

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

2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 135754914) has the molecular formula C10H14N2O3S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID135754914
Molecular FormulaC10H14N2O3S2
Molecular Weight274.37 g/mol
Exact Mass274.04
IUPAC Name2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCC(C)C/N=C/c1sc(=S)n(CC(=O)O)c1O
InChIInChI=1S/C10H14N2O3S2/c1-6(2)3-11-4-7-9(15)12(5-8(13)14)10(16)17-7/h4,6,15H,3,5H2,1-2H3,(H,13,14)/b11-4+
InChIKeyHVPGCRBTRPOVHZ-NYYWCZLTSA-N
XLogP2.14
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 135754914) is 2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is CC(C)C/N=C/c1sc(=S)n(CC(=O)O)c1O.
What is the InChIKey of 2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is HVPGCRBTRPOVHZ-NYYWCZLTSA-N. The full InChI is InChI=1S/C10H14N2O3S2/c1-6(2)3-11-4-7-9(15)12(5-8(13)14)10(16)17-7/h4,6,15H,3,5H2,1-2H3,(H,13,14)/b11-4+.
What are the key properties of 2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 274.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 135754914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).