2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid

C9H12N2O2S — CID 103253582

IUPAC2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)c1nccs1)C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-6(9(12)13)5-11-7(2)8-10-3-4-14-8/h3-4,7,11H,1,5H2,2H3,(H,12,13)
InChIKeyMCISBLBMQFOLAP-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.43
Rot. Bonds5

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

2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid (PubChem CID 103253582) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid
PubChem CID103253582
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)c1nccs1)C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-6(9(12)13)5-11-7(2)8-10-3-4-14-8/h3-4,7,11H,1,5H2,2H3,(H,12,13)
InChIKeyMCISBLBMQFOLAP-UHFFFAOYSA-N
XLogP1.43
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.43
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

2-hydroxy-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 130693463
N-[1-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 46785149
2-hydroxy-3-[1-(1,3-thiazol-2-yl)ethylamino]propanamide
CID 106171868
2-amino-3-[1-(1,3-thiazol-2-yl)ethylamino]propanamide
CID 103253585
3-methyl-1-[1-(1,3-thiazol-2-yl)ethylamino]butan-2-ol
CID 115888511
2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 63613076
2-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 144903789
3-[1-(1,3-thiazol-2-yl)ethylamino]propane-1,2-diol
CID 66174830
(1R)-N-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-yl)ethanamine
CID 95366218
2-methyl-2-methylsulfonyl-N-[1-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 79557977
1-pyrrolidin-1-yl-3-[1-(1,3-thiazol-2-yl)ethylamino]propan-1-one
CID 64988779
1-piperidin-1-yl-3-[1-(1,3-thiazol-2-yl)ethylamino]propan-1-one
CID 112550351

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid (CID 103253582) is 2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid is C=C(CNC(C)c1nccs1)C(=O)O.
What is the InChIKey of 2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid?
The InChIKey is MCISBLBMQFOLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-6(9(12)13)5-11-7(2)8-10-3-4-14-8/h3-4,7,11H,1,5H2,2H3,(H,12,13).
What are the key properties of 2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid?
2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid has a molecular weight of 212.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103253582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).