2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C10H12N2O3S — CID 115909985

IUPAC2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESC/C=C(/C)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H12N2O3S/c1-3-6(2)9(13)11-4-8-12-7(5-16-8)10(14)15/h3,5H,4H2,1-2H3,(H,11,13)(H,14,15)/b6-3-
InChIKeyORFQBPCFQXEPJN-UTCJRWHESA-N
MW240.28 g/mol
LogP1.42
Rot. Bonds4

About 2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 115909985) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID115909985
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESC/C=C(/C)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H12N2O3S/c1-3-6(2)9(13)11-4-8-12-7(5-16-8)10(14)15/h3,5H,4H2,1-2H3,(H,11,13)(H,14,15)/b6-3-
InChIKeyORFQBPCFQXEPJN-UTCJRWHESA-N
XLogP1.42
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.42
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-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378761
2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 106330610
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434
2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380850
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379989
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246

Frequently Asked Questions

What is the IUPAC name of 2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 115909985) is 2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is C/C=C(/C)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ORFQBPCFQXEPJN-UTCJRWHESA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-3-6(2)9(13)11-4-8-12-7(5-16-8)10(14)15/h3,5H,4H2,1-2H3,(H,11,13)(H,14,15)/b6-3-.
What are the key properties of 2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 240.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115909985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).