4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide

C15H17Br2NOS — CID 12005553

IUPAC4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide
SMILESBr.CC1CC(c2nc(-c3cccc(Br)c3)cs2)CCO1
InChIInChI=1S/C15H16BrNOS.BrH/c1-10-7-12(5-6-18-10)15-17-14(9-19-15)11-3-2-4-13(16)8-11;/h2-4,8-10,12H,5-7H2,1H3;1H
InChIKeyQIWPLNCGUKEFHV-UHFFFAOYSA-N
MW419.18 g/mol
LogP5.43
Rot. Bonds2

About 4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide

4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide (PubChem CID 12005553) has the molecular formula C15H17Br2NOS and a molecular weight of 419.18 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide
PubChem CID12005553
Molecular FormulaC15H17Br2NOS
Molecular Weight419.18 g/mol
Exact Mass416.94
IUPAC Name4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide
SMILESBr.CC1CC(c2nc(-c3cccc(Br)c3)cs2)CCO1
InChIInChI=1S/C15H16BrNOS.BrH/c1-10-7-12(5-6-18-10)15-17-14(9-19-15)11-3-2-4-13(16)8-11;/h2-4,8-10,12H,5-7H2,1H3;1H
InChIKeyQIWPLNCGUKEFHV-UHFFFAOYSA-N
XLogP5.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.18
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Bromophenyl)-4-phenyl-1,3-thiazole
CID 71456084
Piperidine, 4-[4-(3-bromophenyl)-2-thiazolyl]-1-ethyl-, hydrochloride
CID 12005567
Thiazole, 4-phenyl-2-(tetrahydro-2-methyl-2H-pyran-4-yl)-, hydrochloride
CID 12005552
4-(4-Bromo-phenyl)-2-(2,2-dimethyl-tetrahydro-thiopyran-4-yl)-thiazole
CID 12005554
2-(2,2-Dimethyloxan-4-yl)-4-phenyl-1,3-thiazole
CID 3068969
Thiazole, 2-(2-isopropyltetrahydro-2H-pyran-4-yl)-4-phenyl-
CID 3068970
2-(3-Bromophenyl)-4-methyl-1,3-thiazole
CID 54593857
4-(4-Bromo-phenyl)-2-(2,2-dimethyl-tetrahydro-pyran-4-yl)-thiazole
CID 483122
4-(4-Bromophenyl)-2-methyl-1,3-thiazole
CID 620138
4-(2-Bromophenyl)-2-methyl-1,3-thiazole
CID 24229764
Piperidine, 4-[4-(3-bromophenyl)-2-thiazolyl]-1-ethyl-
CID 1390059
Thiazole, 4-phenyl-2-(tetrahydro-2-methyl-2H-pyran-4-yl)-
CID 3592288

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide?
The IUPAC name of 4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide (CID 12005553) is 4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide.
What is the SMILES notation for 4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide?
The canonical SMILES for 4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide is Br.CC1CC(c2nc(-c3cccc(Br)c3)cs2)CCO1.
What is the InChIKey of 4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide?
The InChIKey is QIWPLNCGUKEFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS.BrH/c1-10-7-12(5-6-18-10)15-17-14(9-19-15)11-3-2-4-13(16)8-11;/h2-4,8-10,12H,5-7H2,1H3;1H.
What are the key properties of 4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide?
4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide has a molecular weight of 419.18 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-(2-methyloxan-4-yl)-1,3-thiazole;hydrobromide is sourced from PubChem (CID 12005553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).