2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal

C13H14N2OS — CID 175258967

IUPAC2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal
SMILESCc1nc(N)sc1-c1ccc(C(C)C=O)cc1
InChIInChI=1S/C13H14N2OS/c1-8(7-16)10-3-5-11(6-4-10)12-9(2)15-13(14)17-12/h3-8H,1-2H3,(H2,14,15)
InChIKeySKEPINACIFHEMV-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.00
Rot. Bonds3

About 2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal

2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal (PubChem CID 175258967) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal.

Molecular Properties

Compound Name2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal
PubChem CID175258967
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal
SMILESCc1nc(N)sc1-c1ccc(C(C)C=O)cc1
InChIInChI=1S/C13H14N2OS/c1-8(7-16)10-3-5-11(6-4-10)12-9(2)15-13(14)17-12/h3-8H,1-2H3,(H2,14,15)
InChIKeySKEPINACIFHEMV-UHFFFAOYSA-N
XLogP3.00
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal 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 2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal?
The IUPAC name of 2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal (CID 175258967) is 2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal.
What is the SMILES notation for 2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal?
The canonical SMILES for 2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal is Cc1nc(N)sc1-c1ccc(C(C)C=O)cc1.
What is the InChIKey of 2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal?
The InChIKey is SKEPINACIFHEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-8(7-16)10-3-5-11(6-4-10)12-9(2)15-13(14)17-12/h3-8H,1-2H3,(H2,14,15).
What are the key properties of 2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal?
2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal has a molecular weight of 246.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal is sourced from PubChem (CID 175258967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).