7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol

C18H18N3O4S+ — CID 45135438

IUPAC7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
SMILESCOc1ccc(N2CC(O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2SCC3)cc1
InChIInChI=1S/C18H18N3O4S/c1-25-16-8-6-14(7-9-16)19-12-18(22,20-10-11-26-17(19)20)13-2-4-15(5-3-13)21(23)24/h2-9,22H,10-12H2,1H3/q+1
InChIKeyYJXJSSRBMOIXFC-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.38
Rot. Bonds4

About 7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol

7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol (PubChem CID 45135438) has the molecular formula C18H18N3O4S+ and a molecular weight of 372.43 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
PubChem CID45135438
Molecular FormulaC18H18N3O4S+
Molecular Weight372.43 g/mol
Exact Mass372.10
IUPAC Name7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
SMILESCOc1ccc(N2CC(O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2SCC3)cc1
InChIInChI=1S/C18H18N3O4S/c1-25-16-8-6-14(7-9-16)19-12-18(22,20-10-11-26-17(19)20)13-2-4-15(5-3-13)21(23)24/h2-9,22H,10-12H2,1H3/q+1
InChIKeyYJXJSSRBMOIXFC-UHFFFAOYSA-N
XLogP2.38
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

5,7-bis(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
CID 45135617
(3R)-1,3-bis(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7121716
1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 4068074
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
1-(3-methylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18553153
1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 5109870
(3R)-1-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031364
(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7066972
7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
CID 44788795
(3R)-1-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7030904
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

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol?
The IUPAC name of 7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol (CID 45135438) is 7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol.
What is the SMILES notation for 7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol?
The canonical SMILES for 7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol is COc1ccc(N2CC(O)(c3ccc([N+](=O)[O-])cc3)[N+]3=C2SCC3)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol?
The InChIKey is YJXJSSRBMOIXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N3O4S/c1-25-16-8-6-14(7-9-16)19-12-18(22,20-10-11-26-17(19)20)13-2-4-15(5-3-13)21(23)24/h2-9,22H,10-12H2,1H3/q+1.
What are the key properties of 7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol?
7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol has a molecular weight of 372.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol is sourced from PubChem (CID 45135438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).