3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile

C9H8ClN3S — CID 131180299

IUPAC3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NC1CC=CC1
InChIInChI=1S/C9H8ClN3S/c10-8-7(5-11)9(14-13-8)12-6-3-1-2-4-6/h1-2,6,12H,3-4H2
InChIKeyJCMZXCAXBUORHD-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.80
Rot. Bonds2

About 3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile

3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 131180299) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile
PubChem CID131180299
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NC1CC=CC1
InChIInChI=1S/C9H8ClN3S/c10-8-7(5-11)9(14-13-8)12-6-3-1-2-4-6/h1-2,6,12H,3-4H2
InChIKeyJCMZXCAXBUORHD-UHFFFAOYSA-N
XLogP2.80
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.80
H-Bond Donors ≤ 51
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 3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile (CID 131180299) is 3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NC1CC=CC1.
What is the InChIKey of 3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is JCMZXCAXBUORHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c10-8-7(5-11)9(14-13-8)12-6-3-1-2-4-6/h1-2,6,12H,3-4H2.
What are the key properties of 3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 225.70 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(cyclopent-3-en-1-ylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 131180299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).