(2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol

C19H20N3O3S+ — CID 2345232

IUPAC(2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCc1ccccc1N1C2=[N+](CCCS2)C[C@]1(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N3O3S/c1-14-6-2-3-9-17(14)21-18-20(10-5-11-26-18)13-19(21,23)15-7-4-8-16(12-15)22(24)25/h2-4,6-9,12,23H,5,10-11,13H2,1H3/q+1/t19-/m0/s1
InChIKeyVHLAFFZNLAHZBT-IBGZPJMESA-N
MW370.45 g/mol
LogP3.07
Rot. Bonds3

About (2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol

(2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (PubChem CID 2345232) has the molecular formula C19H20N3O3S+ and a molecular weight of 370.45 g/mol. Its IUPAC name is (2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
PubChem CID2345232
Molecular FormulaC19H20N3O3S+
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name(2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCc1ccccc1N1C2=[N+](CCCS2)C[C@]1(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N3O3S/c1-14-6-2-3-9-17(14)21-18-20(10-5-11-26-18)13-19(21,23)15-7-4-8-16(12-15)22(24)25/h2-4,6-9,12,23H,5,10-11,13H2,1H3/q+1/t19-/m0/s1
InChIKeyVHLAFFZNLAHZBT-IBGZPJMESA-N
XLogP3.07
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7031018
(2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 1420768
1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18553154
1-(4-methoxyphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 21178837
1-(3-methylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18553153
1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide
CID 21178800
1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol;hydrobromide
CID 126956895
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7031003
(3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031058
3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 4146373
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873
2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone
CID 4206761

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The IUPAC name of (2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (CID 2345232) is (2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.
What is the SMILES notation for (2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The canonical SMILES for (2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is Cc1ccccc1N1C2=[N+](CCCS2)C[C@]1(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The InChIKey is VHLAFFZNLAHZBT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N3O3S/c1-14-6-2-3-9-17(14)21-18-20(10-5-11-26-18)13-19(21,23)15-7-4-8-16(12-15)22(24)25/h2-4,6-9,12,23H,5,10-11,13H2,1H3/q+1/t19-/m0/s1.
What are the key properties of (2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
(2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol has a molecular weight of 370.45 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is sourced from PubChem (CID 2345232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).