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

C14H19N5O4S — CID 171365005

IUPACethyl (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
SMILESCCOC(=O)/C=c1\sc2n(c1=O)NC1C(N=2)N(CC)C(=O)N1CC
InChIInChI=1S/C14H19N5O4S/c1-4-17-10-11(18(5-2)14(17)22)16-19-12(21)8(24-13(19)15-10)7-9(20)23-6-3/h7,10-11,16H,4-6H2,1-3H3/b8-7-
InChIKeyKVPKKNNDOAPLRO-FPLPWBNLSA-N
MW353.40 g/mol
LogP-1.14
Rot. Bonds4

About 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

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 (PubChem CID 171365005) has the molecular formula C14H19N5O4S and a molecular weight of 353.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID171365005
Molecular FormulaC14H19N5O4S
Molecular Weight353.40 g/mol
Exact Mass353.12
IUPAC Nameethyl (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
SMILESCCOC(=O)/C=c1\sc2n(c1=O)NC1C(N=2)N(CC)C(=O)N1CC
InChIInChI=1S/C14H19N5O4S/c1-4-17-10-11(18(5-2)14(17)22)16-19-12(21)8(24-13(19)15-10)7-9(20)23-6-3/h7,10-11,16H,4-6H2,1-3H3/b8-7-
InChIKeyKVPKKNNDOAPLRO-FPLPWBNLSA-N
XLogP-1.14
TPSA96.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

ethyl (2E)-2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 951449
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetate
CID 12748855
ethyl (2E)-2-(4-ethylpiperidin-3-ylidene)acetate
CID 145148389
ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate
CID 130201775
ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783
ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 98392094
(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
ethyl (2Z)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
CID 8814841
ethyl (2Z)-2-[(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-2-ylidene]acetate
CID 6518995
ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride
CID 171369976
ethyl 2-(1-phosphanylpiperidin-4-ylidene)acetate
CID 59395234

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=c1\sc2n(c1=O)NC1C(N=2)N(CC)C(=O)N1CC.
What is the InChIKey of 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?
The InChIKey is KVPKKNNDOAPLRO-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H19N5O4S/c1-4-17-10-11(18(5-2)14(17)22)16-19-12(21)8(24-13(19)15-10)7-9(20)23-6-3/h7,10-11,16H,4-6H2,1-3H3/b8-7-.
What are the key properties of 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?
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 has a molecular weight of 353.40 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171365005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).