(5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H21FN2O2S2 — CID 162787406

IUPAC(5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1CC2(CCCCCC2)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cc(F)cc1c32
InChIInChI=1S/C21H21FN2O2S2/c1-11-10-21(6-4-2-3-5-7-21)24-16-13(11)8-12(22)9-14(16)15(19(24)26)17-18(25)23-20(27)28-17/h8-9,11H,2-7,10H2,1H3,(H,23,25,27)/b17-15-
InChIKeyDKQSWWXALXAVSR-ICFOKQHNSA-N
MW416.54 g/mol
LogP4.63
Rot. Bonds

About (5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 162787406) has the molecular formula C21H21FN2O2S2 and a molecular weight of 416.54 g/mol. Its IUPAC name is (5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID162787406
Molecular FormulaC21H21FN2O2S2
Molecular Weight416.54 g/mol
Exact Mass416.10
IUPAC Name(5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1CC2(CCCCCC2)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cc(F)cc1c32
InChIInChI=1S/C21H21FN2O2S2/c1-11-10-21(6-4-2-3-5-7-21)24-16-13(11)8-12(22)9-14(16)15(19(24)26)17-18(25)23-20(27)28-17/h8-9,11H,2-7,10H2,1H3,(H,23,25,27)/b17-15-
InChIKeyDKQSWWXALXAVSR-ICFOKQHNSA-N
XLogP4.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
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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Related Compounds

(5Z)-5-(8-ethyl-4,4,6-trimethyl-2-oxo-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-1,3-thiazolidine-2,4-dione
CID 16442194
(1Z)-4,4,6-trimethyl-1-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-6-phenyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one
CID 5293996
(5Z)-5-(4,4,6-trimethyl-2-oxo-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-1,3-thiazolidine-2,4-dione
CID 11947613
(5Z)-5-(4,4,6-trimethyl-2-oxo-6-phenyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-1,3-thiazolidine-2,4-dione
CID 5293786
(5E)-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidine-2,4-dione
CID 5936458
(1Z)-6-(4-chlorophenyl)-8-fluoro-4,4,6-trimethyl-1-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one
CID 162787223
(1Z)-8-fluoro-4,4,6-trimethyl-1-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-6-phenyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one
CID 162787225
2-Sulfanylidene-5-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)-1,3-thiazolidin-4-one
CID 3751111
4,4,6,8-tetramethyl-1-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one
CID 1267186
Ethyl 4-{[8-fluoro-4,4-dimethyl-2-oxo-1-(4-oxo-2-thioxo-1,3-thiazolan-5-yliden)-4H-pyrrolo[3,2,1-IJ]quinolin-6(2H)-YL]methyl}tetrahydro-1(2H)-pyrazinecarboxylate
CID 134717242
5-[8-Fluoro-6-{[4-(4-fluorophenyl)piperazino]methyl}-4,4-dimethyl-2-oxo-4H-pyrrolo[3,2,1-IJ]quinolin-1(2H)-yliden]-2-thioxo-1,3-thiazolan-4-one
CID 134717264
5-[8-Fluoro-6-{[4-(2-fluorophenyl)piperazino]methyl}-4,4-dimethyl-2-oxo-4H-pyrrolo[3,2,1-IJ]quinolin-1(2H)-yliden]-2-thioxo-1,3-thiazolan-4-one
CID 134717265

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 162787406) is (5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CC1CC2(CCCCCC2)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cc(F)cc1c32.
What is the InChIKey of (5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DKQSWWXALXAVSR-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H21FN2O2S2/c1-11-10-21(6-4-2-3-5-7-21)24-16-13(11)8-12(22)9-14(16)15(19(24)26)17-18(25)23-20(27)28-17/h8-9,11H,2-7,10H2,1H3,(H,23,25,27)/b17-15-.
What are the key properties of (5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 416.54 g/mol, XLogP of 4.63, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(6-fluoro-9-methyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cycloheptane]-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 162787406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).