(5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H24F2N4O2S2 — CID 134717264

IUPAC(5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1(C)C=C(CN2CCN(c3ccc(F)cc3)CC2)c2cc(F)cc3c2N1C(=O)/C3=C1\SC(=S)NC1=O
InChIInChI=1S/C27H24F2N4O2S2/c1-27(2)13-15(14-31-7-9-32(10-8-31)18-5-3-16(28)4-6-18)19-11-17(29)12-20-21(25(35)33(27)22(19)20)23-24(34)30-26(36)37-23/h3-6,11-13H,7-10,14H2,1-2H3,(H,30,34,36)/b23-21-
InChIKeySOHNXWNCHHWKOQ-LNVKXUELSA-N
MW538.65 g/mol
LogP4.17
Rot. Bonds3

About (5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 134717264) has the molecular formula C27H24F2N4O2S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is (5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID134717264
Molecular FormulaC27H24F2N4O2S2
Molecular Weight538.65 g/mol
Exact Mass538.13
IUPAC Name(5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1(C)C=C(CN2CCN(c3ccc(F)cc3)CC2)c2cc(F)cc3c2N1C(=O)/C3=C1\SC(=S)NC1=O
InChIInChI=1S/C27H24F2N4O2S2/c1-27(2)13-15(14-31-7-9-32(10-8-31)18-5-3-16(28)4-6-18)19-11-17(29)12-20-21(25(35)33(27)22(19)20)23-24(34)30-26(36)37-23/h3-6,11-13H,7-10,14H2,1-2H3,(H,30,34,36)/b23-21-
InChIKeySOHNXWNCHHWKOQ-LNVKXUELSA-N
XLogP4.17
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 134717264) is (5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1(C)C=C(CN2CCN(c3ccc(F)cc3)CC2)c2cc(F)cc3c2N1C(=O)/C3=C1\SC(=S)NC1=O.
What is the InChIKey of (5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SOHNXWNCHHWKOQ-LNVKXUELSA-N. The full InChI is InChI=1S/C27H24F2N4O2S2/c1-27(2)13-15(14-31-7-9-32(10-8-31)18-5-3-16(28)4-6-18)19-11-17(29)12-20-21(25(35)33(27)22(19)20)23-24(34)30-26(36)37-23/h3-6,11-13H,7-10,14H2,1-2H3,(H,30,34,36)/b23-21-.
What are the key properties of (5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 538.65 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[6-fluoro-9-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-11,11-dimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 134717264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).