2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C12H15N3O3S — CID 66378783

IUPAC2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCN(CC=C)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H15N3O3S/c1-3-5-15(6-4-2)12(18)13-7-10-14-9(8-19-10)11(16)17/h3-4,8H,1-2,5-7H2,(H,13,18)(H,16,17)
InChIKeyOCONBOOMIIVOGR-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.72
Rot. Bonds7

About 2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66378783) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66378783
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCN(CC=C)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H15N3O3S/c1-3-5-15(6-4-2)12(18)13-7-10-14-9(8-19-10)11(16)17/h3-4,8H,1-2,5-7H2,(H,13,18)(H,16,17)
InChIKeyOCONBOOMIIVOGR-UHFFFAOYSA-N
XLogP1.72
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380743
2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381131
2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567
1-(2-hydroxyethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-prop-2-enylurea
CID 111424204
2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115909985
2-[[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102865455
2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379968
2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381125
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434
2-(2-aminoethyl)-N,N-bis(prop-2-enyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616267
2-[prop-2-enyl(1,3-thiazol-2-ylmethylcarbamoyl)amino]acetic acid
CID 79276375
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381341

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66378783) is 2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is C=CCN(CC=C)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OCONBOOMIIVOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-3-5-15(6-4-2)12(18)13-7-10-14-9(8-19-10)11(16)17/h3-4,8H,1-2,5-7H2,(H,13,18)(H,16,17).
What are the key properties of 2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66378783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).