5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole

C9H12ClNS — CID 103954023

IUPAC5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole
SMILESCC(=CCCCl)Cc1cncs1
InChIInChI=1S/C9H12ClNS/c1-8(3-2-4-10)5-9-6-11-7-12-9/h3,6-7H,2,4-5H2,1H3
InChIKeyNXIRPGXPKGXBLK-UHFFFAOYSA-N
MW201.72 g/mol
LogP3.26
Rot. Bonds4

About 5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole

5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole (PubChem CID 103954023) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is 5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole
PubChem CID103954023
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole
SMILESCC(=CCCCl)Cc1cncs1
InChIInChI=1S/C9H12ClNS/c1-8(3-2-4-10)5-9-6-11-7-12-9/h3,6-7H,2,4-5H2,1H3
InChIKeyNXIRPGXPKGXBLK-UHFFFAOYSA-N
XLogP3.26
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiazole, 5-propyl-
CID 40379
Thiazole, 5-butyl-
CID 567402
5-(3-Chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784217
5-(1-Chloro-2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole
CID 126973876
5-(1-Chloropropyl)-2-(trifluoromethyl)-1,3-thiazole
CID 130480283
5-Pentyl-1,3-thiazole
CID 15936159
5-(1-Chloroethyl)thiazole
CID 21698109
5-Butyl-2-chloro-1,3-thiazole
CID 56622732
2-Chloro-5-(n-propyl)thiazole
CID 56625607
2-Chloro-5-(iso-butyl)thiazole
CID 56630093
2-Chloro-5-(2,2-dimethylpropyl)-1,3-thiazole
CID 59623704
2-Chloro-5-(3-methylbutyl)-1,3-thiazole
CID 59718640

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole?
The IUPAC name of 5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole (CID 103954023) is 5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole.
What is the SMILES notation for 5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole?
The canonical SMILES for 5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole is CC(=CCCCl)Cc1cncs1.
What is the InChIKey of 5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole?
The InChIKey is NXIRPGXPKGXBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS/c1-8(3-2-4-10)5-9-6-11-7-12-9/h3,6-7H,2,4-5H2,1H3.
What are the key properties of 5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole?
5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole has a molecular weight of 201.72 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methylpent-2-enyl)-1,3-thiazole is sourced from PubChem (CID 103954023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).