2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid

C9H12N2O3S — CID 135709714

IUPAC2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)C/C(O)=C/c1nc(C(=O)O)cs1
InChIInChI=1S/C9H12N2O3S/c1-11(2)4-6(12)3-8-10-7(5-15-8)9(13)14/h3,5,12H,4H2,1-2H3,(H,13,14)/b6-3-
InChIKeySHFOZQVHDQOBEY-UTCJRWHESA-N
MW228.27 g/mol
LogP1.30
Rot. Bonds4

About 2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid

2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 135709714) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid
PubChem CID135709714
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)C/C(O)=C/c1nc(C(=O)O)cs1
InChIInChI=1S/C9H12N2O3S/c1-11(2)4-6(12)3-8-10-7(5-15-8)9(13)14/h3,5,12H,4H2,1-2H3,(H,13,14)/b6-3-
InChIKeySHFOZQVHDQOBEY-UTCJRWHESA-N
XLogP1.30
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylic acid
CID 170806087
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid
CID 70845902
2-[(E)-2-thiophen-3-ylethenyl]-1,3-thiazole-4-carboxylic acid
CID 166178289
2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568901
N,N-diethyl-2-formyl-1,3-thiazole-4-carboxamide
CID 121307722
2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696904
2-[(E)-[tert-butyl(dimethyl)silyl]oxyiminomethyl]-1,3-thiazole-4-carboxylic acid
CID 11471710
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-[bis(2-methoxyethyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696799
2-chloro-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 70024708
2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159949
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid (CID 135709714) is 2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid is CN(C)C/C(O)=C/c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SHFOZQVHDQOBEY-UTCJRWHESA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-11(2)4-6(12)3-8-10-7(5-15-8)9(13)14/h3,5,12H,4H2,1-2H3,(H,13,14)/b6-3-.
What are the key properties of 2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid?
2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135709714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).