4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid

C9H9N3O4S — CID 102769905

IUPAC4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(Nc2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C9H9N3O4S/c13-8(14)5-1-2-6(3-5)11-9-10-4-7(17-9)12(15)16/h1-2,4-6H,3H2,(H,10,11)(H,13,14)
InChIKeyOCYSJHCDFKFVCB-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.49
Rot. Bonds4

About 4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 102769905) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is 4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID102769905
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Name4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(Nc2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C9H9N3O4S/c13-8(14)5-1-2-6(3-5)11-9-10-4-7(17-9)12(15)16/h1-2,4-6H,3H2,(H,10,11)(H,13,14)
InChIKeyOCYSJHCDFKFVCB-UHFFFAOYSA-N
XLogP1.49
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid
CID 106322245
4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79216172
4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclohexan-1-ol
CID 102770367
2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol
CID 102771172
N-(2,2-dimethylcyclopropyl)-5-nitro-1,3-thiazol-2-amine
CID 102770701
5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-thiazol-2-amine
CID 102770919
2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122062047
1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 102769964
1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126611726
4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid
CID 115499946
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-amine
CID 102770953
(1R)-N-(5-nitro-1,3-thiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 95402272

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid (CID 102769905) is 4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(Nc2ncc([N+](=O)[O-])s2)C1.
What is the InChIKey of 4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is OCYSJHCDFKFVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c13-8(14)5-1-2-6(3-5)11-9-10-4-7(17-9)12(15)16/h1-2,4-6H,3H2,(H,10,11)(H,13,14).
What are the key properties of 4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 255.25 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 102769905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).