2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol

C14H16BrNOS — CID 116969622

IUPAC2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol
SMILESCCC(CO)Cc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C14H16BrNOS/c1-2-10(8-17)7-14-16-13(9-18-14)11-3-5-12(15)6-4-11/h3-6,9-10,17H,2,7-8H2,1H3
InChIKeyPBTSFGLIBYSTMI-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.13
Rot. Bonds5

About 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol (PubChem CID 116969622) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol
PubChem CID116969622
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol
SMILESCCC(CO)Cc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C14H16BrNOS/c1-2-10(8-17)7-14-16-13(9-18-14)11-3-5-12(15)6-4-11/h3-6,9-10,17H,2,7-8H2,1H3
InChIKeyPBTSFGLIBYSTMI-UHFFFAOYSA-N
XLogP4.13
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 62645718
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-ol
CID 116967248
N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 55129658
3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-ol
CID 82123236
4-(4-bromophenyl)-2-(2-chloroethyl)-1,3-thiazole
CID 82124733
(2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol
CID 86618575
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine
CID 61338979
4-(4-bromophenyl)-2-(2-phenylethyl)-1,3-thiazole
CID 79839439
4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 79831568
2-[[(1S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]amino]ethanol
CID 97353571
(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)methylamino]butan-1-ol
CID 94893161
4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 58256826

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol?
The IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol (CID 116969622) is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol?
The canonical SMILES for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol is CCC(CO)Cc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol?
The InChIKey is PBTSFGLIBYSTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-2-10(8-17)7-14-16-13(9-18-14)11-3-5-12(15)6-4-11/h3-6,9-10,17H,2,7-8H2,1H3.
What are the key properties of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol?
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol has a molecular weight of 326.26 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]butan-1-ol is sourced from PubChem (CID 116969622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).