4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole

C12H13BrN2S2 — CID 55084863

IUPAC4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
SMILESBrc1ccc(-c2csc(CC3CCCN3)n2)s1
InChIInChI=1S/C12H13BrN2S2/c13-11-4-3-10(17-11)9-7-16-12(15-9)6-8-2-1-5-14-8/h3-4,7-8,14H,1-2,5-6H2
InChIKeyRKKVBUJIRSUZOT-UHFFFAOYSA-N
MW329.29 g/mol
LogP3.93
Rot. Bonds3

About 4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole

4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole (PubChem CID 55084863) has the molecular formula C12H13BrN2S2 and a molecular weight of 329.29 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
PubChem CID55084863
Molecular FormulaC12H13BrN2S2
Molecular Weight329.29 g/mol
Exact Mass327.97
IUPAC Name4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
SMILESBrc1ccc(-c2csc(CC3CCCN3)n2)s1
InChIInChI=1S/C12H13BrN2S2/c13-11-4-3-10(17-11)9-7-16-12(15-9)6-8-2-1-5-14-8/h3-4,7-8,14H,1-2,5-6H2
InChIKeyRKKVBUJIRSUZOT-UHFFFAOYSA-N
XLogP3.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 82967016
4-bromo-2-(piperidin-2-ylmethyl)-1,3-thiazole
CID 83693596
4-(4-propan-2-yloxyphenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 62540561
4-pyrrolidin-3-yl-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 115042290
4-(1-methylbenzimidazol-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 62541257
2-[(5-bromothiophen-2-yl)methyl]piperidine
CID 63086364
2-[[5-(5-bromothiophen-2-yl)-1H-imidazol-2-yl]methyl]piperidine
CID 116877651
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
1-[2-(pyrrolidin-2-ylmethyl)-1,3-thiazol-4-yl]propan-2-one
CID 115088645
1-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]propan-2-amine
CID 62652862
4-bromo-5-ethyl-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 83694099
1-[2-(piperidin-2-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 115088763

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole (CID 55084863) is 4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole is Brc1ccc(-c2csc(CC3CCCN3)n2)s1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole?
The InChIKey is RKKVBUJIRSUZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S2/c13-11-4-3-10(17-11)9-7-16-12(15-9)6-8-2-1-5-14-8/h3-4,7-8,14H,1-2,5-6H2.
What are the key properties of 4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole?
4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole has a molecular weight of 329.29 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 55084863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).