2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone

C17H12BrNOS2 — CID 3406773

IUPAC2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1
InChIInChI=1S/C17H12BrNOS2/c18-14-8-6-12(7-9-14)15-10-21-17(19-15)22-11-16(20)13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyDWOFJPKMLJQFFB-UHFFFAOYSA-N
MW390.33 g/mol
LogP5.55
Rot. Bonds5

About 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 3406773) has the molecular formula C17H12BrNOS2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone
PubChem CID3406773
Molecular FormulaC17H12BrNOS2
Molecular Weight390.33 g/mol
Exact Mass388.95
IUPAC Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1
InChIInChI=1S/C17H12BrNOS2/c18-14-8-6-12(7-9-14)15-10-21-17(19-15)22-11-16(20)13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyDWOFJPKMLJQFFB-UHFFFAOYSA-N
XLogP5.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.33
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4617531
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 4676040
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 5196653
N-[4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide
CID 33293884
2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylethanone
CID 4986220
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 3923550
methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3501672
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3529918
2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone;hydrobromide
CID 163330893
dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4673533
ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4640774
N,N-diethyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3401404

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone (CID 3406773) is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is DWOFJPKMLJQFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNOS2/c18-14-8-6-12(7-9-14)15-10-21-17(19-15)22-11-16(20)13-4-2-1-3-5-13/h1-10H,11H2.
What are the key properties of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone?
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 390.33 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 3406773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).