2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid

C7H10N2O2S2 — CID 66871960

IUPAC2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1ncc(N)s1)C(=O)O
InChIInChI=1S/C7H10N2O2S2/c1-2-4(6(10)11)12-7-9-3-5(8)13-7/h3-4H,2,8H2,1H3,(H,10,11)
InChIKeyDCRGOYJQLMXPKR-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.68
Rot. Bonds4

About 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid

2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid (PubChem CID 66871960) has the molecular formula C7H10N2O2S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid
PubChem CID66871960
Molecular FormulaC7H10N2O2S2
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Name2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1ncc(N)s1)C(=O)O
InChIInChI=1S/C7H10N2O2S2/c1-2-4(6(10)11)12-7-9-3-5(8)13-7/h3-4H,2,8H2,1H3,(H,10,11)
InChIKeyDCRGOYJQLMXPKR-UHFFFAOYSA-N
XLogP1.68
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid (CID 66871960) is 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid is CCC(Sc1ncc(N)s1)C(=O)O.
What is the InChIKey of 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is DCRGOYJQLMXPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S2/c1-2-4(6(10)11)12-7-9-3-5(8)13-7/h3-4H,2,8H2,1H3,(H,10,11).
What are the key properties of 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 218.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 66871960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).