(11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione

C17H19N5O2S — CID 162395426

IUPAC(11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione
SMILESCCN1C(=O)N(CC)C2C1NN=c1s/c(=C\c3ccccc3)c(=O)n12
InChIInChI=1S/C17H19N5O2S/c1-3-20-13-14(21(4-2)17(20)24)22-15(23)12(25-16(22)19-18-13)10-11-8-6-5-7-9-11/h5-10,13-14,18H,3-4H2,1-2H3/b12-10-
InChIKeyKGTFGXJFWAHYLR-BENRWUELSA-N
MW357.44 g/mol
LogP0.48
Rot. Bonds3

About (11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione

(11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione (PubChem CID 162395426) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is (11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione.

Molecular Properties

Compound Name(11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione
PubChem CID162395426
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name(11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione
SMILESCCN1C(=O)N(CC)C2C1NN=c1s/c(=C\c3ccccc3)c(=O)n12
InChIInChI=1S/C17H19N5O2S/c1-3-20-13-14(21(4-2)17(20)24)22-15(23)12(25-16(22)19-18-13)10-11-8-6-5-7-9-11/h5-10,13-14,18H,3-4H2,1-2H3/b12-10-
InChIKeyKGTFGXJFWAHYLR-BENRWUELSA-N
XLogP0.48
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione with MolForge

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Related Compounds

(7Z)-7-benzylidene-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one
CID 15853548
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5334088
ethyl (2Z,5S)-2-benzylidene-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2246708
4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 2719173
(2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol
CID 139200287
(11Z)-11-[(2,3-dimethylimidazol-4-yl)methylidene]-4,6-diethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
CID 164889597
ethyl 2-benzylidene-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3380275
2-benzylidene-8,8-dimethyl-5-naphthalen-1-yl-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23996888
ethyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40786318
13-benzylidene-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 171131435
ethyl (2E,5S)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2140268
(4R,7E)-7-[(4-fluorophenyl)methylidene]-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-6-one
CID 7357706

Frequently Asked Questions

What is the IUPAC name of (11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione?
The IUPAC name of (11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione (CID 162395426) is (11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione.
What is the SMILES notation for (11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione?
The canonical SMILES for (11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione is CCN1C(=O)N(CC)C2C1NN=c1s/c(=C\c3ccccc3)c(=O)n12.
What is the InChIKey of (11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione?
The InChIKey is KGTFGXJFWAHYLR-BENRWUELSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-3-20-13-14(21(4-2)17(20)24)22-15(23)12(25-16(22)19-18-13)10-11-8-6-5-7-9-11/h5-10,13-14,18H,3-4H2,1-2H3/b12-10-.
What are the key properties of (11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione?
(11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione has a molecular weight of 357.44 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-benzylidene-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione is sourced from PubChem (CID 162395426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).