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

C10H14N2O2S — CID 103242297

IUPAC3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCc1nc(C)cs1
InChIInChI=1S/C10H14N2O2S/c1-7(3-10(13)14)4-11-5-9-12-8(2)6-15-9/h3,6,11H,4-5H2,1-2H3,(H,13,14)
InChIKeySCTNBZXFIIEMBZ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.57
Rot. Bonds5

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

3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid (PubChem CID 103242297) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid
PubChem CID103242297
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCc1nc(C)cs1
InChIInChI=1S/C10H14N2O2S/c1-7(3-10(13)14)4-11-5-9-12-8(2)6-15-9/h3,6,11H,4-5H2,1-2H3,(H,13,14)
InChIKeySCTNBZXFIIEMBZ-UHFFFAOYSA-N
XLogP1.57
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-en-1-amine
CID 106437542
N-ethyl-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]acetamide
CID 61043383
N-(cyanomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]acetamide
CID 61043735
2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 61043728
(2S)-2-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 130629082
2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]acetic acid
CID 82103146
N-(2-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]acetamide
CID 54913747
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 61044333
methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
CID 61043385
2-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 80695663
5-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 104608743

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid (CID 103242297) is 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid is CC(=CC(=O)O)CNCc1nc(C)cs1.
What is the InChIKey of 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid?
The InChIKey is SCTNBZXFIIEMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7(3-10(13)14)4-11-5-9-12-8(2)6-15-9/h3,6,11H,4-5H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid?
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103242297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).