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

C20H22N3O3S+ — CID 4217602

IUPAC1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCCc1ccc(N2CC(O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C20H22N3O3S/c1-2-15-4-8-17(9-5-15)21-14-20(24,22-12-3-13-27-19(21)22)16-6-10-18(11-7-16)23(25)26/h4-11,24H,2-3,12-14H2,1H3/q+1
InChIKeyMETSKVZPIRYVNF-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.33
Rot. Bonds4

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

1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 4217602) has the molecular formula C20H22N3O3S+ and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID4217602
Molecular FormulaC20H22N3O3S+
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCCc1ccc(N2CC(O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C20H22N3O3S/c1-2-15-4-8-17(9-5-15)21-14-20(24,22-12-3-13-27-19(21)22)16-6-10-18(11-7-16)23(25)26/h4-11,24H,2-3,12-14H2,1H3/q+1
InChIKeyMETSKVZPIRYVNF-UHFFFAOYSA-N
XLogP3.33
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 4217602) is 1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is CCc1ccc(N2CC(O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2SCCC3)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is METSKVZPIRYVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3O3S/c1-2-15-4-8-17(9-5-15)21-14-20(24,22-12-3-13-27-19(21)22)16-6-10-18(11-7-16)23(25)26/h4-11,24H,2-3,12-14H2,1H3/q+1.
What are the key properties of 1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 384.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 4217602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).