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

C17H14BrNS2 — CID 79832250

IUPAC4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole
SMILESCc1ccc(SCc2nc(-c3cccc(Br)c3)cs2)cc1
InChIInChI=1S/C17H14BrNS2/c1-12-5-7-15(8-6-12)20-11-17-19-16(10-21-17)13-3-2-4-14(18)9-13/h2-10H,11H2,1H3
InChIKeyDKHWGQPYJUSFJC-UHFFFAOYSA-N
MW376.34 g/mol
LogP6.17
Rot. Bonds4

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

4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole (PubChem CID 79832250) has the molecular formula C17H14BrNS2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole
PubChem CID79832250
Molecular FormulaC17H14BrNS2
Molecular Weight376.34 g/mol
Exact Mass374.98
IUPAC Name4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole
SMILESCc1ccc(SCc2nc(-c3cccc(Br)c3)cs2)cc1
InChIInChI=1S/C17H14BrNS2/c1-12-5-7-15(8-6-12)20-11-17-19-16(10-21-17)13-3-2-4-14(18)9-13/h2-10H,11H2,1H3
InChIKeyDKHWGQPYJUSFJC-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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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole (CID 79832250) is 4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole is Cc1ccc(SCc2nc(-c3cccc(Br)c3)cs2)cc1.
What is the InChIKey of 4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is DKHWGQPYJUSFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNS2/c1-12-5-7-15(8-6-12)20-11-17-19-16(10-21-17)13-3-2-4-14(18)9-13/h2-10H,11H2,1H3.
What are the key properties of 4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole?
4-(3-bromophenyl)-2-[(4-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-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 79832250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).