1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide

C19H20Br2N2O2S — CID 21178800

IUPAC1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide
SMILESCOc1ccc(C2(O)C[N+]3=C(SCCC3)N2c2ccc(Br)cc2)cc1.[Br-]
InChIInChI=1S/C19H20BrN2O2S.BrH/c1-24-17-9-3-14(4-10-17)19(23)13-21-11-2-12-25-18(21)22(19)16-7-5-15(20)6-8-16;/h3-10,23H,2,11-13H2,1H3;1H/q+1;/p-1
InChIKeyUCTRHQBJSZQBAC-UHFFFAOYSA-M
MW500.26 g/mol
LogP0.63
Rot. Bonds3

About 1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide

1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide (PubChem CID 21178800) has the molecular formula C19H20Br2N2O2S and a molecular weight of 500.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide
PubChem CID21178800
Molecular FormulaC19H20Br2N2O2S
Molecular Weight500.26 g/mol
Exact Mass497.96
IUPAC Name1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide
SMILESCOc1ccc(C2(O)C[N+]3=C(SCCC3)N2c2ccc(Br)cc2)cc1.[Br-]
InChIInChI=1S/C19H20BrN2O2S.BrH/c1-24-17-9-3-14(4-10-17)19(23)13-21-11-2-12-25-18(21)22(19)16-7-5-15(20)6-8-16;/h3-10,23H,2,11-13H2,1H3;1H/q+1;/p-1
InChIKeyUCTRHQBJSZQBAC-UHFFFAOYSA-M
XLogP0.63
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide?
The IUPAC name of 1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide (CID 21178800) is 1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide is COc1ccc(C2(O)C[N+]3=C(SCCC3)N2c2ccc(Br)cc2)cc1.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide?
The InChIKey is UCTRHQBJSZQBAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20BrN2O2S.BrH/c1-24-17-9-3-14(4-10-17)19(23)13-21-11-2-12-25-18(21)22(19)16-7-5-15(20)6-8-16;/h3-10,23H,2,11-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide?
1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide has a molecular weight of 500.26 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide is sourced from PubChem (CID 21178800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).