2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid

C11H13N3O3S — CID 113475823

IUPAC2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)NC1CC=CC1
InChIInChI=1S/C11H13N3O3S/c15-10(16)8-6-18-9(14-8)5-12-11(17)13-7-3-1-2-4-7/h1-2,6-7H,3-5H2,(H,15,16)(H2,12,13,17)
InChIKeyQYOCEOSAPYGSCH-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.36
Rot. Bonds4

About 2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 113475823) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID113475823
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)NC1CC=CC1
InChIInChI=1S/C11H13N3O3S/c15-10(16)8-6-18-9(14-8)5-12-11(17)13-7-3-1-2-4-7/h1-2,6-7H,3-5H2,(H,15,16)(H2,12,13,17)
InChIKeyQYOCEOSAPYGSCH-UHFFFAOYSA-N
XLogP1.36
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 113475823) is 2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(NCc1nc(C(=O)O)cs1)NC1CC=CC1.
What is the InChIKey of 2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QYOCEOSAPYGSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-10(16)8-6-18-9(14-8)5-12-11(17)13-7-3-1-2-4-7/h1-2,6-7H,3-5H2,(H,15,16)(H2,12,13,17).
What are the key properties of 2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 113475823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).