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'}

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Related Compounds

2,5-Dipropylthiazole
CID 588151
Thiazole, 5-propyl-
CID 40379
2-Chloro-5-(1-chloroethyl)thiazole
CID 21698297
2-Methyl-5-propylthiazole
CID 574547
2-(Chloromethyl)-5-ethyl-1,3-thiazole
CID 62922540
2-Fluoro-5-propyl-1,3-thiazole
CID 89006935
5-(7,7,7-Trifluoroheptyl)-1,3-thiazole
CID 117719633
2-Chloro-5-(4,4-difluorobut-3-enyl)-1,3-thiazole
CID 150341390
5-(2-Chloroethyl)-1,3-thiazole
CID 205483
Thiazole, 5-butyl-
CID 567402
2-Ethyl-5-propylthiazole
CID 581123
5-Butyl-2-ethylthiazole
CID 581137

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).