3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol

C13H14BrNO2S — CID 116965577

IUPAC3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol
SMILESCOc1ccc(-c2csc(CCCO)n2)cc1Br
InChIInChI=1S/C13H14BrNO2S/c1-17-12-5-4-9(7-10(12)14)11-8-18-13(15-11)3-2-6-16/h4-5,7-8,16H,2-3,6H2,1H3
InChIKeyPDVDJWVWFOFBFH-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.51
Rot. Bonds5

About 3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol

3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol (PubChem CID 116965577) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is 3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol
PubChem CID116965577
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC Name3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol
SMILESCOc1ccc(-c2csc(CCCO)n2)cc1Br
InChIInChI=1S/C13H14BrNO2S/c1-17-12-5-4-9(7-10(12)14)11-8-18-13(15-11)3-2-6-16/h4-5,7-8,16H,2-3,6H2,1H3
InChIKeyPDVDJWVWFOFBFH-UHFFFAOYSA-N
XLogP3.51
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol
CID 116965884
1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 116966426
4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine
CID 746809
3-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-1-ol
CID 115039739
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 1391807
2-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol
CID 116965970
4-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
CID 8962099
3-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]propan-1-ol
CID 116965587
2-[4-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 3468254
2-(azetidin-3-yl)-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole
CID 116965317
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
CID 5230077
2-[4-(3-ethyl-4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3893486

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol?
The IUPAC name of 3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol (CID 116965577) is 3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol?
The canonical SMILES for 3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol is COc1ccc(-c2csc(CCCO)n2)cc1Br.
What is the InChIKey of 3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol?
The InChIKey is PDVDJWVWFOFBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S/c1-17-12-5-4-9(7-10(12)14)11-8-18-13(15-11)3-2-6-16/h4-5,7-8,16H,2-3,6H2,1H3.
What are the key properties of 3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol?
3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol has a molecular weight of 328.23 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol is sourced from PubChem (CID 116965577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).