1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide

C38H38Br2F4N4O6S2 — CID 45132277

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide
SMILESBr.COc1ccc(N(CC(=O)c2ccc(OC(F)F)cc2)C2=NCCS2)cc1.COc1ccc(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2SCC3)cc1.[Br-]
InChIInChI=1S/C19H19F2N2O3S.C19H18F2N2O3S.2BrH/c1-25-15-8-4-14(5-9-15)22-12-19(24,23-10-11-27-18(22)23)13-2-6-16(7-3-13)26-17(20)21;1-25-15-8-4-14(5-9-15)23(19-22-10-11-27-19)12-17(24)13-2-6-16(7-3-13)26-18(20)21;;/h2-9,17,24H,10-12H2,1H3;2-9,18H,10-12H2,1H3;2*1H/q+1;;;/p-1
InChIKeyMSOKPPMPHLFPLX-UHFFFAOYSA-M
MW946.68 g/mol
LogP4.75
Rot. Bonds12

About 1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide

1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide (PubChem CID 45132277) has the molecular formula C38H38Br2F4N4O6S2 and a molecular weight of 946.68 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide
PubChem CID45132277
Molecular FormulaC38H38Br2F4N4O6S2
Molecular Weight946.68 g/mol
Exact Mass944.05
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide
SMILESBr.COc1ccc(N(CC(=O)c2ccc(OC(F)F)cc2)C2=NCCS2)cc1.COc1ccc(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2SCC3)cc1.[Br-]
InChIInChI=1S/C19H19F2N2O3S.C19H18F2N2O3S.2BrH/c1-25-15-8-4-14(5-9-15)22-12-19(24,23-10-11-27-18(22)23)13-2-6-16(7-3-13)26-17(20)21;1-25-15-8-4-14(5-9-15)23(19-22-10-11-27-19)12-17(24)13-2-6-16(7-3-13)26-18(20)21;;/h2-9,17,24H,10-12H2,1H3;2-9,18H,10-12H2,1H3;2*1H/q+1;;;/p-1
InChIKeyMSOKPPMPHLFPLX-UHFFFAOYSA-M
XLogP4.75
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.68
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_imine_ium(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide with MolForge

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-1-(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18776207
(3R)-1,3-bis(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7121716
7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
CID 45135438
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-ethylanilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45135989
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methoxyanilino]-1-(4-fluorophenyl)ethanone
CID 5302012
3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18553093
1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751373
1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5162044
3-(4-chlorophenyl)-1-(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5162047
(3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 1237072
(3R)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 1237071
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 1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide (CID 45132277) is 1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide is Br.COc1ccc(N(CC(=O)c2ccc(OC(F)F)cc2)C2=NCCS2)cc1.COc1ccc(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2SCC3)cc1.[Br-].
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide?
The InChIKey is MSOKPPMPHLFPLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19F2N2O3S.C19H18F2N2O3S.2BrH/c1-25-15-8-4-14(5-9-15)22-12-19(24,23-10-11-27-18(22)23)13-2-6-16(7-3-13)26-17(20)21;1-25-15-8-4-14(5-9-15)23(19-22-10-11-27-19)12-17(24)13-2-6-16(7-3-13)26-18(20)21;;/h2-9,17,24H,10-12H2,1H3;2-9,18H,10-12H2,1H3;2*1H/q+1;;;/p-1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide?
1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide has a molecular weight of 946.68 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxyanilino]ethanone;5-[4-(difluoromethoxy)phenyl]-7-(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide;hydrobromide is sourced from PubChem (CID 45132277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).