4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid

C11H16N2O4S — CID 142694504

IUPAC4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid
SMILESNc1nc(CC(CCC(=O)O)CCC(=O)O)cs1
InChIInChI=1S/C11H16N2O4S/c12-11-13-8(6-18-11)5-7(1-3-9(14)15)2-4-10(16)17/h6-7H,1-5H2,(H2,12,13)(H,14,15)(H,16,17)
InChIKeyGINGGUUVBZBUSY-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.61
Rot. Bonds8

About 4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid

4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid (PubChem CID 142694504) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid.

Molecular Properties

Compound Name4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid
PubChem CID142694504
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid
SMILESNc1nc(CC(CCC(=O)O)CCC(=O)O)cs1
InChIInChI=1S/C11H16N2O4S/c12-11-13-8(6-18-11)5-7(1-3-9(14)15)2-4-10(16)17/h6-7H,1-5H2,(H2,12,13)(H,14,15)(H,16,17)
InChIKeyGINGGUUVBZBUSY-UHFFFAOYSA-N
XLogP1.61
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid?
The IUPAC name of 4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid (CID 142694504) is 4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid.
What is the SMILES notation for 4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid?
The canonical SMILES for 4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid is Nc1nc(CC(CCC(=O)O)CCC(=O)O)cs1.
What is the InChIKey of 4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid?
The InChIKey is GINGGUUVBZBUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c12-11-13-8(6-18-11)5-7(1-3-9(14)15)2-4-10(16)17/h6-7H,1-5H2,(H2,12,13)(H,14,15)(H,16,17).
What are the key properties of 4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid?
4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid has a molecular weight of 272.33 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1,3-thiazol-4-yl)methyl]heptanedioic acid is sourced from PubChem (CID 142694504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).