7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide

C18H16Br2F2N2O2S — CID 18553042

IUPAC7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESOC1(c2ccc(OC(F)F)cc2)CN(c2ccc(Br)cc2)C2=[N+]1CCS2.[Br-]
InChIInChI=1S/C18H16BrF2N2O2S.BrH/c19-13-3-5-14(6-4-13)22-11-18(24,23-9-10-26-17(22)23)12-1-7-15(8-2-12)25-16(20)21;/h1-8,16,24H,9-11H2;1H/q+1;/p-1
InChIKeyIQIZZPWABXGODA-UHFFFAOYSA-M
MW522.21 g/mol
LogP0.84
Rot. Bonds4

About 7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide

7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (PubChem CID 18553042) has the molecular formula C18H16Br2F2N2O2S and a molecular weight of 522.21 g/mol. Its IUPAC name is 7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.

Molecular Properties

Compound Name7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
PubChem CID18553042
Molecular FormulaC18H16Br2F2N2O2S
Molecular Weight522.21 g/mol
Exact Mass519.93
IUPAC Name7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESOC1(c2ccc(OC(F)F)cc2)CN(c2ccc(Br)cc2)C2=[N+]1CCS2.[Br-]
InChIInChI=1S/C18H16BrF2N2O2S.BrH/c19-13-3-5-14(6-4-13)22-11-18(24,23-9-10-26-17(22)23)12-1-7-15(8-2-12)25-16(20)21;/h1-8,16,24H,9-11H2;1H/q+1;/p-1
InChIKeyIQIZZPWABXGODA-UHFFFAOYSA-M
XLogP0.84
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The IUPAC name of 7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (CID 18553042) is 7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.
What is the SMILES notation for 7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The canonical SMILES for 7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is OC1(c2ccc(OC(F)F)cc2)CN(c2ccc(Br)cc2)C2=[N+]1CCS2.[Br-].
What is the InChIKey of 7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The InChIKey is IQIZZPWABXGODA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16BrF2N2O2S.BrH/c19-13-3-5-14(6-4-13)22-11-18(24,23-9-10-26-17(22)23)12-1-7-15(8-2-12)25-16(20)21;/h1-8,16,24H,9-11H2;1H/q+1;/p-1.
What are the key properties of 7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide has a molecular weight of 522.21 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is sourced from PubChem (CID 18553042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).