2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid

C7H8N2O3S2 — CID 21298296

IUPAC2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid
SMILESCC(=O)Nc1cnc(SCC(=O)O)s1
InChIInChI=1S/C7H8N2O3S2/c1-4(10)9-5-2-8-7(14-5)13-3-6(11)12/h2H,3H2,1H3,(H,9,10)(H,11,12)
InChIKeyCIAVKGUCQHMCCI-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.28
Rot. Bonds4

About 2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid

2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid (PubChem CID 21298296) has the molecular formula C7H8N2O3S2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid
PubChem CID21298296
Molecular FormulaC7H8N2O3S2
Molecular Weight232.29 g/mol
Exact Mass232.00
IUPAC Name2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid
SMILESCC(=O)Nc1cnc(SCC(=O)O)s1
InChIInChI=1S/C7H8N2O3S2/c1-4(10)9-5-2-8-7(14-5)13-3-6(11)12/h2H,3H2,1H3,(H,9,10)(H,11,12)
InChIKeyCIAVKGUCQHMCCI-UHFFFAOYSA-N
XLogP1.28
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.28
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-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid (CID 21298296) is 2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid is CC(=O)Nc1cnc(SCC(=O)O)s1.
What is the InChIKey of 2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid?
The InChIKey is CIAVKGUCQHMCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S2/c1-4(10)9-5-2-8-7(14-5)13-3-6(11)12/h2H,3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid?
2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid has a molecular weight of 232.29 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-1,3-thiazol-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 21298296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).