(2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

C21H19BrN4S — CID 125054121

IUPAC(2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
SMILESC[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)S1
InChIInChI=1S/C21H19BrN4S/c1-14-13-26-20(19(24-21(26)27-14)17-8-2-3-10-23-17)18-9-5-11-25(18)16-7-4-6-15(22)12-16/h2-12,14,19-20H,13H2,1H3/t14-,19+,20-/m1/s1
InChIKeyLTXHGWZFKUHNND-VOBQZIQPSA-N
MW439.38 g/mol
LogP5.22
Rot. Bonds3

About (2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

(2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (PubChem CID 125054121) has the molecular formula C21H19BrN4S and a molecular weight of 439.38 g/mol. Its IUPAC name is (2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name(2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
PubChem CID125054121
Molecular FormulaC21H19BrN4S
Molecular Weight439.38 g/mol
Exact Mass438.05
IUPAC Name(2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
SMILESC[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)S1
InChIInChI=1S/C21H19BrN4S/c1-14-13-26-20(19(24-21(26)27-14)17-8-2-3-10-23-17)18-9-5-11-25(18)16-7-4-6-15(22)12-16/h2-12,14,19-20H,13H2,1H3/t14-,19+,20-/m1/s1
InChIKeyLTXHGWZFKUHNND-VOBQZIQPSA-N
XLogP5.22
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S,6R)-2-methyl-5-[1-(3-nitrophenyl)pyrrol-2-yl]-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125053326
2-methyl-6-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 133180438
(2R,5S,6R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125053361
(2R,5S,6S)-2-methyl-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125051881
(2R,5S,6R)-5-(1-ethylpyrrol-2-yl)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125052653
(2R,5R,6R)-5-(5-bromo-2-methoxyphenyl)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125056559
(2R,5R,6R)-2-methyl-5-(1-phenylpyrrol-3-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125051387
(2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125056322
5-(1-ethyl-5-methylpyrrol-2-yl)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 133180613
(2R,5R,6R)-5-(4-fluorophenyl)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125053426
(2R,5R,6R)-2-methyl-6-pyridin-2-yl-5-pyridin-3-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125052672
5-(3,4-dimethoxyphenyl)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 133180354

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of (2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (CID 125054121) is (2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for (2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for (2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)S1.
What is the InChIKey of (2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
The InChIKey is LTXHGWZFKUHNND-VOBQZIQPSA-N. The full InChI is InChI=1S/C21H19BrN4S/c1-14-13-26-20(19(24-21(26)27-14)17-8-2-3-10-23-17)18-9-5-11-25(18)16-7-4-6-15(22)12-16/h2-12,14,19-20H,13H2,1H3/t14-,19+,20-/m1/s1.
What are the key properties of (2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
(2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole has a molecular weight of 439.38 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 125054121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).