5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole

C15H18ClNS — CID 79423423

IUPAC5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1cccc(C(CCl)CCc2scnc2C)c1
InChIInChI=1S/C15H18ClNS/c1-11-4-3-5-13(8-11)14(9-16)6-7-15-12(2)17-10-18-15/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyWVYKSWLFUBGAJE-UHFFFAOYSA-N
MW279.84 g/mol
LogP4.72
Rot. Bonds5

About 5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole

5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole (PubChem CID 79423423) has the molecular formula C15H18ClNS and a molecular weight of 279.84 g/mol. Its IUPAC name is 5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole
PubChem CID79423423
Molecular FormulaC15H18ClNS
Molecular Weight279.84 g/mol
Exact Mass279.08
IUPAC Name5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1cccc(C(CCl)CCc2scnc2C)c1
InChIInChI=1S/C15H18ClNS/c1-11-4-3-5-13(8-11)14(9-16)6-7-15-12(2)17-10-18-15/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyWVYKSWLFUBGAJE-UHFFFAOYSA-N
XLogP4.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.84
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-N-methyl-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
CID 79442661
2-(3-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
CID 79443219
1-(1-chloropentan-2-yl)-3-methylbenzene
CID 79417033
1-(1-chloroundecan-2-yl)-3-methylbenzene
CID 79416854
(3-methylphenyl)-(4-methyl-1,3-thiazol-5-yl)methanamine
CID 105090551
N-ethyl-2-(4-methylphenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
CID 79436580
(1S)-1-(3-chlorophenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]ethanamine
CID 81372103
2-(2-bromophenyl)-4-(4-methyl-1,3-thiazol-5-yl)butan-1-ol
CID 79454525
5-(4-chloro-3-cyclopentylbutyl)-4-methyl-1,3-thiazole
CID 112570415
2-(3-chlorophenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanamine
CID 55019516
(1R)-1-(3-bromophenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]ethanamine
CID 81381393
1-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]ethanamine
CID 62072174

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole (CID 79423423) is 5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole is Cc1cccc(C(CCl)CCc2scnc2C)c1.
What is the InChIKey of 5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole?
The InChIKey is WVYKSWLFUBGAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNS/c1-11-4-3-5-13(8-11)14(9-16)6-7-15-12(2)17-10-18-15/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of 5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole?
5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole has a molecular weight of 279.84 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 79423423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).