2-(1,3-thiazol-4-ylmethyl)butanedioic acid

C8H9NO4S — CID 21468682

IUPAC2-(1,3-thiazol-4-ylmethyl)butanedioic acid
SMILESO=C(O)CC(Cc1cscn1)C(=O)O
InChIInChI=1S/C8H9NO4S/c10-7(11)2-5(8(12)13)1-6-3-14-4-9-6/h3-5H,1-2H2,(H,10,11)(H,12,13)
InChIKeyKDNSBSQIOGUXOF-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.86
Rot. Bonds5

About 2-(1,3-thiazol-4-ylmethyl)butanedioic acid

2-(1,3-thiazol-4-ylmethyl)butanedioic acid (PubChem CID 21468682) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(1,3-thiazol-4-ylmethyl)butanedioic acid.

Molecular Properties

Compound Name2-(1,3-thiazol-4-ylmethyl)butanedioic acid
PubChem CID21468682
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-(1,3-thiazol-4-ylmethyl)butanedioic acid
SMILESO=C(O)CC(Cc1cscn1)C(=O)O
InChIInChI=1S/C8H9NO4S/c10-7(11)2-5(8(12)13)1-6-3-14-4-9-6/h3-5H,1-2H2,(H,10,11)(H,12,13)
InChIKeyKDNSBSQIOGUXOF-UHFFFAOYSA-N
XLogP0.86
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-4-ylmethyl)butanedioic acid?
The IUPAC name of 2-(1,3-thiazol-4-ylmethyl)butanedioic acid (CID 21468682) is 2-(1,3-thiazol-4-ylmethyl)butanedioic acid.
What is the SMILES notation for 2-(1,3-thiazol-4-ylmethyl)butanedioic acid?
The canonical SMILES for 2-(1,3-thiazol-4-ylmethyl)butanedioic acid is O=C(O)CC(Cc1cscn1)C(=O)O.
What is the InChIKey of 2-(1,3-thiazol-4-ylmethyl)butanedioic acid?
The InChIKey is KDNSBSQIOGUXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c10-7(11)2-5(8(12)13)1-6-3-14-4-9-6/h3-5H,1-2H2,(H,10,11)(H,12,13).
What are the key properties of 2-(1,3-thiazol-4-ylmethyl)butanedioic acid?
2-(1,3-thiazol-4-ylmethyl)butanedioic acid has a molecular weight of 215.23 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-4-ylmethyl)butanedioic acid is sourced from PubChem (CID 21468682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).