2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone

C18H14BrNOS2 — CID 1477663

IUPAC2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C18H14BrNOS2/c1-12-17(23-18(20-12)13-5-3-2-4-6-13)16(21)11-22-15-9-7-14(19)8-10-15/h2-10H,11H2,1H3
InChIKeyZVRDIHGYWXQVAM-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.86
Rot. Bonds5

About 2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone

2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone (PubChem CID 1477663) has the molecular formula C18H14BrNOS2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
PubChem CID1477663
Molecular FormulaC18H14BrNOS2
Molecular Weight404.35 g/mol
Exact Mass402.97
IUPAC Name2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C18H14BrNOS2/c1-12-17(23-18(20-12)13-5-3-2-4-6-13)16(21)11-22-15-9-7-14(19)8-10-15/h2-10H,11H2,1H3
InChIKeyZVRDIHGYWXQVAM-UHFFFAOYSA-N
XLogP5.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone (CID 1477663) is 2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone is Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is ZVRDIHGYWXQVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNOS2/c1-12-17(23-18(20-12)13-5-3-2-4-6-13)16(21)11-22-15-9-7-14(19)8-10-15/h2-10H,11H2,1H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone?
2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 404.35 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 1477663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).