4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole

C17H14BrNS2 — CID 79831568

IUPAC4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
SMILESCc1ccccc1SCc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H14BrNS2/c1-12-4-2-3-5-16(12)20-11-17-19-15(10-21-17)13-6-8-14(18)9-7-13/h2-10H,11H2,1H3
InChIKeyNHVHPNPEISPMCG-UHFFFAOYSA-N
MW376.34 g/mol
LogP6.17
Rot. Bonds4

About 4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole

4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole (PubChem CID 79831568) has the molecular formula C17H14BrNS2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
PubChem CID79831568
Molecular FormulaC17H14BrNS2
Molecular Weight376.34 g/mol
Exact Mass374.98
IUPAC Name4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
SMILESCc1ccccc1SCc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H14BrNS2/c1-12-4-2-3-5-16(12)20-11-17-19-15(10-21-17)13-6-8-14(18)9-7-13/h2-10H,11H2,1H3
InChIKeyNHVHPNPEISPMCG-UHFFFAOYSA-N
XLogP6.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.34
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
CID 20983916
1-[2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]ethanamine
CID 66096565
4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66153900
4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 79832250
4-(4-bromophenyl)-2-(2-phenylethyl)-1,3-thiazole
CID 79839439
2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
CID 20983920
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 62645718
N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 55129658
4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66161211
4-(4-bromophenyl)-2-(2-chloroethyl)-1,3-thiazole
CID 82124733
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol
CID 116969622
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole (CID 79831568) is 4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole is Cc1ccccc1SCc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is NHVHPNPEISPMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNS2/c1-12-4-2-3-5-16(12)20-11-17-19-15(10-21-17)13-6-8-14(18)9-7-13/h2-10H,11H2,1H3.
What are the key properties of 4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole?
4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 376.34 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 79831568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).