(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

C21H19N5O2S — CID 125053326

IUPAC(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
SMILESC[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C21H19N5O2S/c1-14-13-25-20(19(23-21(25)29-14)17-8-2-3-10-22-17)18-9-5-11-24(18)15-6-4-7-16(12-15)26(27)28/h2-12,14,19-20H,13H2,1H3/t14-,19+,20-/m1/s1
InChIKeyIQRQTXXJNLTKHG-VOBQZIQPSA-N
MW405.48 g/mol
LogP4.37
Rot. Bonds4

About (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

(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 (PubChem CID 125053326) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125053326
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name(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
SMILESC[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C21H19N5O2S/c1-14-13-25-20(19(23-21(25)29-14)17-8-2-3-10-22-17)18-9-5-11-24(18)15-6-4-7-16(12-15)26(27)28/h2-12,14,19-20H,13H2,1H3/t14-,19+,20-/m1/s1
InChIKeyIQRQTXXJNLTKHG-VOBQZIQPSA-N
XLogP4.37
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
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
4-(2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl)-2-nitrophenol
CID 133180381
(2R,5S,6R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125055657
(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
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
3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid
CID 125056565
(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)-2-methyl-5-[1-(3-nitrophenyl)pyrrol-2-yl]-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc([N+](=O)[O-])c2)S1.
What is the InChIKey of (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?
The InChIKey is IQRQTXXJNLTKHG-VOBQZIQPSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-14-13-25-20(19(23-21(25)29-14)17-8-2-3-10-22-17)18-9-5-11-24(18)15-6-4-7-16(12-15)26(27)28/h2-12,14,19-20H,13H2,1H3/t14-,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125053326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).