2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole

C15H17BrN2S — CID 116888773

IUPAC2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole
SMILESCc1ccc(Br)cc1-c1nc(CC2CCNC2)cs1
InChIInChI=1S/C15H17BrN2S/c1-10-2-3-12(16)7-14(10)15-18-13(9-19-15)6-11-4-5-17-8-11/h2-3,7,9,11,17H,4-6,8H2,1H3
InChIKeyRJTKUQZJKNJSNK-UHFFFAOYSA-N
MW337.29 g/mol
LogP4.03
Rot. Bonds3

About 2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole

2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole (PubChem CID 116888773) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole
PubChem CID116888773
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole
SMILESCc1ccc(Br)cc1-c1nc(CC2CCNC2)cs1
InChIInChI=1S/C15H17BrN2S/c1-10-2-3-12(16)7-14(10)15-18-13(9-19-15)6-11-4-5-17-8-11/h2-3,7,9,11,17H,4-6,8H2,1H3
InChIKeyRJTKUQZJKNJSNK-UHFFFAOYSA-N
XLogP4.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116888776
2-(3-bromophenyl)-4-(piperidin-4-ylmethyl)-1,3-thiazole
CID 116888824
4-bromo-2-(5-bromo-2-methylphenyl)-1,3-thiazole
CID 116892245
2-cyclopropyl-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 82659962
5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208623
2-(5-bromo-2-methylphenyl)-1,3-thiazol-4-amine
CID 116864241
5-(4-bromo-2-methylphenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221693
2-(oxan-4-yl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116888781
3-[[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]methyl]cyclobutan-1-amine
CID 116968580
4-(piperidin-3-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988830
2-(5-bromo-2-fluorophenyl)-4-pyrrolidin-3-yl-1,3-thiazole
CID 116888662
4-methyl-6-(pyrrolidin-3-ylmethyl)pyrimidin-2-amine
CID 83858474

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole?
The IUPAC name of 2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole (CID 116888773) is 2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole is Cc1ccc(Br)cc1-c1nc(CC2CCNC2)cs1.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole?
The InChIKey is RJTKUQZJKNJSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/c1-10-2-3-12(16)7-14(10)15-18-13(9-19-15)6-11-4-5-17-8-11/h2-3,7,9,11,17H,4-6,8H2,1H3.
What are the key properties of 2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole?
2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole has a molecular weight of 337.29 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 116888773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).