2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C10H9N3O3S2 — CID 155808272

IUPAC2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCC1=NC=N/C1=C\c1sc(=S)n(CC(=O)O)c1O
InChIInChI=1S/C10H9N3O3S2/c1-5-6(12-4-11-5)2-7-9(16)13(3-8(14)15)10(17)18-7/h2,4,16H,3H2,1H3,(H,14,15)/b6-2-
InChIKeyBPVNJMADODWZAR-KXFIGUGUSA-N
MW283.33 g/mol
LogP1.91
Rot. Bonds3

About 2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 155808272) has the molecular formula C10H9N3O3S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID155808272
Molecular FormulaC10H9N3O3S2
Molecular Weight283.33 g/mol
Exact Mass283.01
IUPAC Name2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCC1=NC=N/C1=C\c1sc(=S)n(CC(=O)O)c1O
InChIInChI=1S/C10H9N3O3S2/c1-5-6(12-4-11-5)2-7-9(16)13(3-8(14)15)10(17)18-7/h2,4,16H,3H2,1H3,(H,14,15)/b6-2-
InChIKeyBPVNJMADODWZAR-KXFIGUGUSA-N
XLogP1.91
TPSA87.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 155808272) is 2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is CC1=NC=N/C1=C\c1sc(=S)n(CC(=O)O)c1O.
What is the InChIKey of 2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is BPVNJMADODWZAR-KXFIGUGUSA-N. The full InChI is InChI=1S/C10H9N3O3S2/c1-5-6(12-4-11-5)2-7-9(16)13(3-8(14)15)10(17)18-7/h2,4,16H,3H2,1H3,(H,14,15)/b6-2-.
What are the key properties of 2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 283.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 155808272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).