(E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid

C8H10N2O2S — CID 103243342

IUPAC(E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid
SMILESCc1nc(CN/C=C/C(=O)O)cs1
InChIInChI=1S/C8H10N2O2S/c1-6-10-7(5-13-6)4-9-3-2-8(11)12/h2-3,5,9H,4H2,1H3,(H,11,12)/b3-2+
InChIKeyPKTBIGNOSVSVSL-NSCUHMNNSA-N
MW198.25 g/mol
LogP1.14
Rot. Bonds4

About (E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid

(E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid (PubChem CID 103243342) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is (E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid
PubChem CID103243342
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name(E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid
SMILESCc1nc(CN/C=C/C(=O)O)cs1
InChIInChI=1S/C8H10N2O2S/c1-6-10-7(5-13-6)4-9-3-2-8(11)12/h2-3,5,9H,4H2,1H3,(H,11,12)/b3-2+
InChIKeyPKTBIGNOSVSVSL-NSCUHMNNSA-N
XLogP1.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic 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

5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-oxopentanoic acid
CID 61282819
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 63680112
(Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid
CID 55169840
3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 103243312
(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 108760194
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161
N-methyl-1-(2-methyl-1,3-thiazol-4-yl)methanamine;hydrate;dihydrochloride
CID 74892089
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-5-phenylpentanamide
CID 108737365
3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895360
(E)-3-(4-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 47352836
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3-diphenylpropanamide
CID 110717408

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid (CID 103243342) is (E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid is Cc1nc(CN/C=C/C(=O)O)cs1.
What is the InChIKey of (E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid?
The InChIKey is PKTBIGNOSVSVSL-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-6-10-7(5-13-6)4-9-3-2-8(11)12/h2-3,5,9H,4H2,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid?
(E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid has a molecular weight of 198.25 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid is sourced from PubChem (CID 103243342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).