4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid

C7H10N2O2S2 — CID 70483193

IUPAC4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESNc1cnc(SCCCC(=O)O)s1
InChIInChI=1S/C7H10N2O2S2/c8-5-4-9-7(13-5)12-3-1-2-6(10)11/h4H,1-3,8H2,(H,10,11)
InChIKeyVPZAKQUKAVLXGZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.68
Rot. Bonds5

About 4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid

4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid (PubChem CID 70483193) has the molecular formula C7H10N2O2S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid
PubChem CID70483193
Molecular FormulaC7H10N2O2S2
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Name4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESNc1cnc(SCCCC(=O)O)s1
InChIInChI=1S/C7H10N2O2S2/c8-5-4-9-7(13-5)12-3-1-2-6(10)11/h4H,1-3,8H2,(H,10,11)
InChIKeyVPZAKQUKAVLXGZ-UHFFFAOYSA-N
XLogP1.68
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid (CID 70483193) is 4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid is Nc1cnc(SCCCC(=O)O)s1.
What is the InChIKey of 4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is VPZAKQUKAVLXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S2/c8-5-4-9-7(13-5)12-3-1-2-6(10)11/h4H,1-3,8H2,(H,10,11).
What are the key properties of 4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 218.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 70483193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).