5-(4-chlorobutyl)-1,3-thiazole

C7H10ClNS — CID 112644725

IUPAC5-(4-chlorobutyl)-1,3-thiazole
SMILESClCCCCc1cncs1
InChIInChI=1S/C7H10ClNS/c8-4-2-1-3-7-5-9-6-10-7/h5-6H,1-4H2
InChIKeyNAQZDPBWWYJJGF-UHFFFAOYSA-N
MW175.68 g/mol
LogP2.70
Rot. Bonds4

About 5-(4-chlorobutyl)-1,3-thiazole

5-(4-chlorobutyl)-1,3-thiazole (PubChem CID 112644725) has the molecular formula C7H10ClNS and a molecular weight of 175.68 g/mol. Its IUPAC name is 5-(4-chlorobutyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(4-chlorobutyl)-1,3-thiazole
PubChem CID112644725
Molecular FormulaC7H10ClNS
Molecular Weight175.68 g/mol
Exact Mass175.02
IUPAC Name5-(4-chlorobutyl)-1,3-thiazole
SMILESClCCCCc1cncs1
InChIInChI=1S/C7H10ClNS/c8-4-2-1-3-7-5-9-6-10-7/h5-6H,1-4H2
InChIKeyNAQZDPBWWYJJGF-UHFFFAOYSA-N
XLogP2.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.68
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4-chlorobutyl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-thiazol-5-yl)butanamide
CID 66579232
5-chloro-2,2-dimethyl-N-(1,3-thiazol-5-ylmethyl)pentan-1-amine
CID 106141056
N-(3-chloropropyl)-N-(1,3-thiazol-5-ylmethyl)cyclobutanamine
CID 102860547
3-(1,3-thiazol-5-yl)propanoic acid
CID 45121677
4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 112644372
1-phenyl-4-(1,3-thiazol-5-yl)butan-1-ol
CID 112644716
1-(1,3-thiazol-5-yl)hexan-3-ol
CID 19417357
1,5-bis(1,3-thiazol-5-yl)-3-(1,3-thiazol-5-ylmethyl)pentan-2-amine
CID 130303677
2-[2-(1,3-thiazol-5-yl)ethyl]guanidine
CID 141083640
2-(5-chloropentyl)thiophene
CID 4912993
N-methylsulfanyl-1-(1,3-thiazol-5-yl)methanamine
CID 143609838
N-(1,3-thiazol-5-ylmethyl)hydroxylamine
CID 82687431

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutyl)-1,3-thiazole?
The IUPAC name of 5-(4-chlorobutyl)-1,3-thiazole (CID 112644725) is 5-(4-chlorobutyl)-1,3-thiazole.
What is the SMILES notation for 5-(4-chlorobutyl)-1,3-thiazole?
The canonical SMILES for 5-(4-chlorobutyl)-1,3-thiazole is ClCCCCc1cncs1.
What is the InChIKey of 5-(4-chlorobutyl)-1,3-thiazole?
The InChIKey is NAQZDPBWWYJJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNS/c8-4-2-1-3-7-5-9-6-10-7/h5-6H,1-4H2.
What are the key properties of 5-(4-chlorobutyl)-1,3-thiazole?
5-(4-chlorobutyl)-1,3-thiazole has a molecular weight of 175.68 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutyl)-1,3-thiazole is sourced from PubChem (CID 112644725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).