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

C24H25FN4O4S2 — CID 134717242

IUPACethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=CC(C)(C)N3C(=O)/C(=C4\SC(=S)NC4=O)c4cc(F)cc2c43)CC1
InChIInChI=1S/C24H25FN4O4S2/c1-4-33-23(32)28-7-5-27(6-8-28)12-13-11-24(2,3)29-18-15(13)9-14(25)10-16(18)17(21(29)31)19-20(30)26-22(34)35-19/h9-11H,4-8,12H2,1-3H3,(H,26,30,34)/b19-17-
InChIKeyAZZLWWONOHDABH-ZPHPHTNESA-N
MW516.62 g/mol
LogP2.98
Rot. Bonds3

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

ethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate (PubChem CID 134717242) has the molecular formula C24H25FN4O4S2 and a molecular weight of 516.62 g/mol. Its IUPAC name is ethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate
PubChem CID134717242
Molecular FormulaC24H25FN4O4S2
Molecular Weight516.62 g/mol
Exact Mass516.13
IUPAC Nameethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=CC(C)(C)N3C(=O)/C(=C4\SC(=S)NC4=O)c4cc(F)cc2c43)CC1
InChIInChI=1S/C24H25FN4O4S2/c1-4-33-23(32)28-7-5-27(6-8-28)12-13-11-24(2,3)29-18-15(13)9-14(25)10-16(18)17(21(29)31)19-20(30)26-22(34)35-19/h9-11H,4-8,12H2,1-3H3,(H,26,30,34)/b19-17-
InChIKeyAZZLWWONOHDABH-ZPHPHTNESA-N
XLogP2.98
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate (CID 134717242) is ethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC2=CC(C)(C)N3C(=O)/C(=C4\SC(=S)NC4=O)c4cc(F)cc2c43)CC1.
What is the InChIKey of ethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate?
The InChIKey is AZZLWWONOHDABH-ZPHPHTNESA-N. The full InChI is InChI=1S/C24H25FN4O4S2/c1-4-33-23(32)28-7-5-27(6-8-28)12-13-11-24(2,3)29-18-15(13)9-14(25)10-16(18)17(21(29)31)19-20(30)26-22(34)35-19/h9-11H,4-8,12H2,1-3H3,(H,26,30,34)/b19-17-.
What are the key properties of ethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3Z)-6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134717242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).