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

C19H21Br2N2O2S+ — CID 126956895

IUPAC1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol;hydrobromide
SMILESBr.COc1ccc(C2(O)C[N+]3=C(SCCC3)N2c2ccc(Br)cc2)cc1
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;
InChIKeyUCTRHQBJSZQBAC-UHFFFAOYSA-N
MW501.26 g/mol
LogP4.21
Rot. Bonds3

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

1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol;hydrobromide (PubChem CID 126956895) has the molecular formula C19H21Br2N2O2S+ and a molecular weight of 501.26 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;hydrobromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol;hydrobromide
PubChem CID126956895
Molecular FormulaC19H21Br2N2O2S+
Molecular Weight501.26 g/mol
Exact Mass498.97
IUPAC Name1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol;hydrobromide
SMILESBr.COc1ccc(C2(O)C[N+]3=C(SCCC3)N2c2ccc(Br)cc2)cc1
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;
InChIKeyUCTRHQBJSZQBAC-UHFFFAOYSA-N
XLogP4.21
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.26
LogP ≤ 54.21
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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Related Compounds

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-methoxyphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 21178837
2-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 5098747
1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 5139971
(2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 2342114
(2R)-1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 853520
(3R)-1,3-bis(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7121716
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 980176
(2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 2345228
(2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 25273713
3-(4-bromophenyl)-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 4217302
1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5162044

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;hydrobromide?
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;hydrobromide (CID 126956895) is 1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol;hydrobromide.
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;hydrobromide?
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;hydrobromide is Br.COc1ccc(C2(O)C[N+]3=C(SCCC3)N2c2ccc(Br)cc2)cc1.
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;hydrobromide?
The InChIKey is UCTRHQBJSZQBAC-UHFFFAOYSA-N. 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;.
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;hydrobromide?
1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol;hydrobromide has a molecular weight of 501.26 g/mol, XLogP of 4.21, 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;hydrobromide is sourced from PubChem (CID 126956895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).