2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid

C8H10N2O4S — CID 130595687

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid
SMILESCc1nc(NC(C(=O)O)C(=O)O)sc1C
InChIInChI=1S/C8H10N2O4S/c1-3-4(2)15-8(9-3)10-5(6(11)12)7(13)14/h5H,1-2H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyFMEUAQFWSHYMAF-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.71
Rot. Bonds4

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

2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid (PubChem CID 130595687) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid
PubChem CID130595687
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid
SMILESCc1nc(NC(C(=O)O)C(=O)O)sc1C
InChIInChI=1S/C8H10N2O4S/c1-3-4(2)15-8(9-3)10-5(6(11)12)7(13)14/h5H,1-2H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyFMEUAQFWSHYMAF-UHFFFAOYSA-N
XLogP0.71
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid (CID 130595687) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid is Cc1nc(NC(C(=O)O)C(=O)O)sc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid?
The InChIKey is FMEUAQFWSHYMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-3-4(2)15-8(9-3)10-5(6(11)12)7(13)14/h5H,1-2H3,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid has a molecular weight of 230.24 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid is sourced from PubChem (CID 130595687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).