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

C19H20N3O3S+ — CID 7031018

IUPAC(3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1cccc(N2C[C@@](O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2SCCC3)c1
InChIInChI=1S/C19H20N3O3S/c1-14-5-2-7-16(11-14)20-13-19(23,21-9-4-10-26-18(20)21)15-6-3-8-17(12-15)22(24)25/h2-3,5-8,11-12,23H,4,9-10,13H2,1H3/q+1/t19-/m1/s1
InChIKeyVNQMESYJNVYSFA-LJQANCHMSA-N
MW370.45 g/mol
LogP3.07
Rot. Bonds3

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

(3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 7031018) has the molecular formula C19H20N3O3S+ and a molecular weight of 370.45 g/mol. Its IUPAC name is (3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID7031018
Molecular FormulaC19H20N3O3S+
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name(3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1cccc(N2C[C@@](O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2SCCC3)c1
InChIInChI=1S/C19H20N3O3S/c1-14-5-2-7-16(11-14)20-13-19(23,21-9-4-10-26-18(20)21)15-6-3-8-17(12-15)22(24)25/h2-3,5-8,11-12,23H,4,9-10,13H2,1H3/q+1/t19-/m1/s1
InChIKeyVNQMESYJNVYSFA-LJQANCHMSA-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': 'thio_imine_ium(2)', 'substructure': 'N/A'}, {'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

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-(3-methylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18553153
1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18553149
(3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 6952171
(3S)-1-(4-methylphenyl)-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031058
1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 4068074
(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7066972
(2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 2345232
(3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 2259372
(3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7066978
7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
CID 45135438
3-(4-methoxyphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 2873652

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of (3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 7031018) is (3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for (3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for (3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is Cc1cccc(N2C[C@@](O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2SCCC3)c1.
What is the InChIKey of (3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is VNQMESYJNVYSFA-LJQANCHMSA-N. The full InChI is InChI=1S/C19H20N3O3S/c1-14-5-2-7-16(11-14)20-13-19(23,21-9-4-10-26-18(20)21)15-6-3-8-17(12-15)22(24)25/h2-3,5-8,11-12,23H,4,9-10,13H2,1H3/q+1/t19-/m1/s1.
What are the key properties of (3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
(3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-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 (3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 7031018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).