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

C8H10N2O3S — CID 106382355

IUPAC2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C8H10N2O3S/c1-5(7(11)12)2-9-3-6-4-14-8(13)10-6/h4,9H,1-3H2,(H,10,13)(H,11,12)
InChIKeyJAHSVBNPIKGTCD-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.17
Rot. Bonds5

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

2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid (PubChem CID 106382355) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid
PubChem CID106382355
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C8H10N2O3S/c1-5(7(11)12)2-9-3-6-4-14-8(13)10-6/h4,9H,1-3H2,(H,10,13)(H,11,12)
InChIKeyJAHSVBNPIKGTCD-UHFFFAOYSA-N
XLogP0.17
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanoic acid
CID 106382333
2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
CID 106379548
2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 106380666
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 106380874
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 106380908
2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 106380983
2-amino-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 106382352
3-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
CID 106382384
2-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
CID 106382385

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid (CID 106382355) is 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid is C=C(CNCc1csc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid?
The InChIKey is JAHSVBNPIKGTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-5(7(11)12)2-9-3-6-4-14-8(13)10-6/h4,9H,1-3H2,(H,10,13)(H,11,12).
What are the key properties of 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid?
2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 106382355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).