5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one

C24H22ClN3O2S — CID 162787302

IUPAC5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one
SMILESCc1cc2c3c(c1)c(C1=NC(=S)NC1=O)c(O)n3C(C)(C)CC2(C)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O2S/c1-12-9-15-17(18-20(29)27-22(31)26-18)21(30)28-19(15)16(10-12)24(4,11-23(28,2)3)13-5-7-14(25)8-6-13/h5-10,30H,11H2,1-4H3,(H,27,29,31)
InChIKeyZOTLSCBYZRXOMP-UHFFFAOYSA-N
MW451.98 g/mol
LogP4.96
Rot. Bonds2

About 5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one

5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one (PubChem CID 162787302) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is 5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one.

Molecular Properties

Compound Name5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one
PubChem CID162787302
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Name5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one
SMILESCc1cc2c3c(c1)c(C1=NC(=S)NC1=O)c(O)n3C(C)(C)CC2(C)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O2S/c1-12-9-15-17(18-20(29)27-22(31)26-18)21(30)28-19(15)16(10-12)24(4,11-23(28,2)3)13-5-7-14(25)8-6-13/h5-10,30H,11H2,1-4H3,(H,27,29,31)
InChIKeyZOTLSCBYZRXOMP-UHFFFAOYSA-N
XLogP4.96
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one with MolForge

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Related Compounds

(5Z)-5-[9-(4-chlorophenyl)-6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-1,3-thiazolidine-2,4-dione
CID 162787373
3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol
CID 171038452
5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171326113
[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-phenylmethanone
CID 3124468
[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-(4-fluorophenyl)methanone
CID 3721009
4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinoline
CID 162787257
1-[(4S)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 1129304
1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 1349679
1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone
CID 3435348
2-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxy-6,8-dimethylquinoline-4-carboxylic acid
CID 25104557
(7-amino-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)-(4-methylphenyl)methanone
CID 3742453
(4-aminophenyl)-(7-chloro-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)methanone
CID 23793476

Frequently Asked Questions

What is the IUPAC name of 5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one?
The IUPAC name of 5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one (CID 162787302) is 5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one.
What is the SMILES notation for 5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one?
The canonical SMILES for 5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one is Cc1cc2c3c(c1)c(C1=NC(=S)NC1=O)c(O)n3C(C)(C)CC2(C)c1ccc(Cl)cc1.
What is the InChIKey of 5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one?
The InChIKey is ZOTLSCBYZRXOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-12-9-15-17(18-20(29)27-22(31)26-18)21(30)28-19(15)16(10-12)24(4,11-23(28,2)3)13-5-7-14(25)8-6-13/h5-10,30H,11H2,1-4H3,(H,27,29,31).
What are the key properties of 5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one?
5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one has a molecular weight of 451.98 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one is sourced from PubChem (CID 162787302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).