4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole

C16H18BrNS2 — CID 79839949

IUPAC4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole
SMILESCc1sc(CSC2CCCC2)nc1-c1ccccc1Br
InChIInChI=1S/C16H18BrNS2/c1-11-16(13-8-4-5-9-14(13)17)18-15(20-11)10-19-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3
InChIKeyHHETUNHRMCZHRS-UHFFFAOYSA-N
MW368.37 g/mol
LogP6.06
Rot. Bonds4

About 4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole

4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole (PubChem CID 79839949) has the molecular formula C16H18BrNS2 and a molecular weight of 368.37 g/mol. Its IUPAC name is 4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole
PubChem CID79839949
Molecular FormulaC16H18BrNS2
Molecular Weight368.37 g/mol
Exact Mass367.01
IUPAC Name4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole
SMILESCc1sc(CSC2CCCC2)nc1-c1ccccc1Br
InChIInChI=1S/C16H18BrNS2/c1-11-16(13-8-4-5-9-14(13)17)18-15(20-11)10-19-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3
InChIKeyHHETUNHRMCZHRS-UHFFFAOYSA-N
XLogP6.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.37
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole?
The IUPAC name of 4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole (CID 79839949) is 4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole.
What is the SMILES notation for 4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole?
The canonical SMILES for 4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole is Cc1sc(CSC2CCCC2)nc1-c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole?
The InChIKey is HHETUNHRMCZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS2/c1-11-16(13-8-4-5-9-14(13)17)18-15(20-11)10-19-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3.
What are the key properties of 4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole?
4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole has a molecular weight of 368.37 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole is sourced from PubChem (CID 79839949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).