(5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C25H22ClFN2O2S2 — CID 162787221

IUPAC(5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/C(=O)N3c4c2cc(F)cc4C(C)(c2ccc(Cl)cc2)CC3(C)C)SC1=S
InChIInChI=1S/C25H22ClFN2O2S2/c1-5-28-22(31)20(33-23(28)32)18-16-10-15(27)11-17-19(16)29(21(18)30)24(2,3)12-25(17,4)13-6-8-14(26)9-7-13/h6-11H,5,12H2,1-4H3/b20-18-
InChIKeySGJOGOBUCHXNQL-ZZEZOPTASA-N
MW501.05 g/mol
LogP5.91
Rot. Bonds2

About (5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 162787221) has the molecular formula C25H22ClFN2O2S2 and a molecular weight of 501.05 g/mol. Its IUPAC name is (5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID162787221
Molecular FormulaC25H22ClFN2O2S2
Molecular Weight501.05 g/mol
Exact Mass500.08
IUPAC Name(5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/C(=O)N3c4c2cc(F)cc4C(C)(c2ccc(Cl)cc2)CC3(C)C)SC1=S
InChIInChI=1S/C25H22ClFN2O2S2/c1-5-28-22(31)20(33-23(28)32)18-16-10-15(27)11-17-19(16)29(21(18)30)24(2,3)12-25(17,4)13-6-8-14(26)9-7-13/h6-11H,5,12H2,1-4H3/b20-18-
InChIKeySGJOGOBUCHXNQL-ZZEZOPTASA-N
XLogP5.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.05
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 162787221) is (5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/C(=O)N3c4c2cc(F)cc4C(C)(c2ccc(Cl)cc2)CC3(C)C)SC1=S.
What is the InChIKey of (5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SGJOGOBUCHXNQL-ZZEZOPTASA-N. The full InChI is InChI=1S/C25H22ClFN2O2S2/c1-5-28-22(31)20(33-23(28)32)18-16-10-15(27)11-17-19(16)29(21(18)30)24(2,3)12-25(17,4)13-6-8-14(26)9-7-13/h6-11H,5,12H2,1-4H3/b20-18-.
What are the key properties of (5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 501.05 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 162787221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).