2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid

C10H12N2O3S — CID 116697444

IUPAC2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESC/C=C/CCNC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H12N2O3S/c1-2-3-4-5-11-8(13)9-12-7(6-16-9)10(14)15/h2-3,6H,4-5H2,1H3,(H,11,13)(H,14,15)/b3-2+
InChIKeyIYRSCCBXMWSDTK-NSCUHMNNSA-N
MW240.28 g/mol
LogP1.54
Rot. Bonds5

About 2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid

2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116697444) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116697444
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESC/C=C/CCNC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H12N2O3S/c1-2-3-4-5-11-8(13)9-12-7(6-16-9)10(14)15/h2-3,6H,4-5H2,1H3,(H,11,13)(H,14,15)/b3-2+
InChIKeyIYRSCCBXMWSDTK-NSCUHMNNSA-N
XLogP1.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697445
2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697479
2-[[2-oxo-2-(propylamino)ethyl]carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696716
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697089
2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697423
2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696775
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 106106169
2-(4-fluorophenyl)-N-[(E)-pent-3-enyl]-1,3-thiazole-4-carboxamide
CID 86952853
2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696977
2-(3-morpholin-4-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696602
2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 106406123
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 114539271

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid (CID 116697444) is 2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid is C/C=C/CCNC(=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IYRSCCBXMWSDTK-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-2-3-4-5-11-8(13)9-12-7(6-16-9)10(14)15/h2-3,6H,4-5H2,1H3,(H,11,13)(H,14,15)/b3-2+.
What are the key properties of 2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 240.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).