3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid

C11H17NO2S2 — CID 43169897

IUPAC3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
SMILESCC(C)(C)c1nc(CSCCC(=O)O)cs1
InChIInChI=1S/C11H17NO2S2/c1-11(2,3)10-12-8(7-16-10)6-15-5-4-9(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyOWKPDGPWXVISRN-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.15
Rot. Bonds5

About 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid

3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 43169897) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID43169897
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
SMILESCC(C)(C)c1nc(CSCCC(=O)O)cs1
InChIInChI=1S/C11H17NO2S2/c1-11(2,3)10-12-8(7-16-10)6-15-5-4-9(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyOWKPDGPWXVISRN-UHFFFAOYSA-N
XLogP3.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(4-Methyl-thiazol-2-ylsulfanyl)-acetic acid
CID 645306
Ethyl 2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 574575
Methyl 2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 7130900
{[(2-Methyl-1,3-thiazol-4-yl)methyl]thio}acetic acid
CID 7131480
2-(2-(Propan-2-yl)-1,3-thiazol-4-yl)acetic acid
CID 18758903
2-(2-Tert-butyl-1,3-thiazol-4-yl)acetic acid
CID 43142314
Tert-butyl 2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 45792271
Sodium 2-(4-methyl-1,3-thiazol-2-yl)propanoate
CID 119031038
2-(4-Methylthiazol-2-yl)acetic acid
CID 4011301
3-(((2-Methyl-1,3-thiazol-4-yl)methyl)sulfanyl)propanoic acid
CID 13052088
3-(4-Methyl-1,3-thiazol-2-yl)propanoic acid
CID 28950260
2-(4-Methyl-1,3-thiazol-2-yl)propanoic acid
CID 82598399

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid (CID 43169897) is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid is CC(C)(C)c1nc(CSCCC(=O)O)cs1.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is OWKPDGPWXVISRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-11(2,3)10-12-8(7-16-10)6-15-5-4-9(13)14/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 259.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43169897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).