2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid

C7H8N2O2S — CID 2090946

IUPAC2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid
SMILESC=CCNc1nc(C(=O)O)cs1
InChIInChI=1S/C7H8N2O2S/c1-2-3-8-7-9-5(4-12-7)6(10)11/h2,4H,1,3H2,(H,8,9)(H,10,11)
InChIKeyJGXNEZRETDHIHU-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.44
Rot. Bonds4

About 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid

2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 2090946) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID2090946
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid
SMILESC=CCNc1nc(C(=O)O)cs1
InChIInChI=1S/C7H8N2O2S/c1-2-3-8-7-9-5(4-12-7)6(10)11/h2,4H,1,3H2,(H,8,9)(H,10,11)
InChIKeyJGXNEZRETDHIHU-UHFFFAOYSA-N
XLogP1.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.44
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

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CID 45494574
CID 15053541
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CID 22250124
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CID 23678894
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CID 45032346
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CID 11953490
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CID 24710032
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CID 43468858
CID 43468858

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid (CID 2090946) is 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid is C=CCNc1nc(C(=O)O)cs1.
What is the InChIKey of 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is JGXNEZRETDHIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-2-3-8-7-9-5(4-12-7)6(10)11/h2,4H,1,3H2,(H,8,9)(H,10,11).
What are the key properties of 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid?
2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 184.22 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 2090946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).