(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

C16H21N7O2S — CID 164889597

IUPAC(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
SMILESCCN1C(=O)N(CC)C2Nn3c(s/c(=C\c4cnc(C)n4C)c3=O)=NC21
InChIInChI=1S/C16H21N7O2S/c1-5-21-12-13(22(6-2)16(21)25)19-23-14(24)11(26-15(23)18-12)7-10-8-17-9(3)20(10)4/h7-8,12-13,19H,5-6H2,1-4H3/b11-7-
InChIKeyPNZXCIWWYJAGEW-XFFZJAGNSA-N
MW375.46 g/mol
LogP-0.61
Rot. Bonds3

About (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

(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 (PubChem CID 164889597) has the molecular formula C16H21N7O2S and a molecular weight of 375.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164889597
Molecular FormulaC16H21N7O2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Name(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
SMILESCCN1C(=O)N(CC)C2Nn3c(s/c(=C\c4cnc(C)n4C)c3=O)=NC21
InChIInChI=1S/C16H21N7O2S/c1-5-21-12-13(22(6-2)16(21)25)19-23-14(24)11(26-15(23)18-12)7-10-8-17-9(3)20(10)4/h7-8,12-13,19H,5-6H2,1-4H3/b11-7-
InChIKeyPNZXCIWWYJAGEW-XFFZJAGNSA-N
XLogP-0.61
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

ethyl (2Z)-2-(4,6-diethyl-5,12-dioxo-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-11-ylidene)acetate
CID 171365005
(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
(11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one
CID 171393897
(Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid
CID 15920757
(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)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19590059
(6Z)-6-[(2-ethoxyphenyl)methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 926133
(2Z)-2-[(5Z)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile
CID 8829588
1-cyclopentyl-3-[(5,7-diethyl-6-oxo-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazin-3-yl)sulfanyl]-2-oxoquinoline-4-carboxylic acid
CID 172638823
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
ethyl 5-(4-ethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 171132289
ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126006197

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)N(CC)C2Nn3c(s/c(=C\c4cnc(C)n4C)c3=O)=NC21.
What is the InChIKey of (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?
The InChIKey is PNZXCIWWYJAGEW-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H21N7O2S/c1-5-21-12-13(22(6-2)16(21)25)19-23-14(24)11(26-15(23)18-12)7-10-8-17-9(3)20(10)4/h7-8,12-13,19H,5-6H2,1-4H3/b11-7-.
What are the key properties of (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?
(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 has a molecular weight of 375.46 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164889597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).