2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole

C14H15BrN2S2 — CID 104928833

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
SMILESBrc1cccc(SCc2nc([C@@H]3CCCN3)cs2)c1
InChIInChI=1S/C14H15BrN2S2/c15-10-3-1-4-11(7-10)18-9-14-17-13(8-19-14)12-5-2-6-16-12/h1,3-4,7-8,12,16H,2,5-6,9H2/t12-/m0/s1
InChIKeyKUFMOZZQCAKUDP-LBPRGKRZSA-N
MW355.33 g/mol
LogP4.62
Rot. Bonds4

About 2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole

2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole (PubChem CID 104928833) has the molecular formula C14H15BrN2S2 and a molecular weight of 355.33 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
PubChem CID104928833
Molecular FormulaC14H15BrN2S2
Molecular Weight355.33 g/mol
Exact Mass353.99
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
SMILESBrc1cccc(SCc2nc([C@@H]3CCCN3)cs2)c1
InChIInChI=1S/C14H15BrN2S2/c15-10-3-1-4-11(7-10)18-9-14-17-13(8-19-14)12-5-2-6-16-12/h1,3-4,7-8,12,16H,2,5-6,9H2/t12-/m0/s1
InChIKeyKUFMOZZQCAKUDP-LBPRGKRZSA-N
XLogP4.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)sulfanylmethyl]-4-pyrrolidin-2-yl-1,3-thiazole
CID 114456938
2-[(2-chlorophenyl)sulfanylmethyl]-4-pyrrolidin-2-yl-1,3-thiazole
CID 114456842
4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66161211
2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142768
2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853401
4-[(2S)-pyrrolidin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
CID 104853425
2-(2,2-dimethylpropyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853395
[4-[(2R)-pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanol
CID 104853412
2-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]ethanamine
CID 66159845
1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 66160617
2-[(3-fluorophenyl)methyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
CID 104928674
2-(cyclopropylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853446

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole (CID 104928833) is 2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole is Brc1cccc(SCc2nc([C@@H]3CCCN3)cs2)c1.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
The InChIKey is KUFMOZZQCAKUDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15BrN2S2/c15-10-3-1-4-11(7-10)18-9-14-17-13(8-19-14)12-5-2-6-16-12/h1,3-4,7-8,12,16H,2,5-6,9H2/t12-/m0/s1.
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole has a molecular weight of 355.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 104928833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).