ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate

C28H23N3O5S2 — CID 98464472

IUPACethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(C)c2)[C@]2(S1)S/C(=C\c1ccc3c(c1)OCO3)C(=O)N2c1ccccc1
InChIInChI=1S/C28H23N3O5S2/c1-3-34-27(33)25-29-31(21-11-7-8-18(2)14-21)28(38-25)30(20-9-5-4-6-10-20)26(32)24(37-28)16-19-12-13-22-23(15-19)36-17-35-22/h4-16H,3,17H2,1-2H3/b24-16-/t28-/m0/s1
InChIKeyZMHZKBQVJMFSHH-NKLXDWDJSA-N
MW545.64 g/mol
LogP5.59
Rot. Bonds5

About ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate

ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate (PubChem CID 98464472) has the molecular formula C28H23N3O5S2 and a molecular weight of 545.64 g/mol. Its IUPAC name is ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
PubChem CID98464472
Molecular FormulaC28H23N3O5S2
Molecular Weight545.64 g/mol
Exact Mass545.11
IUPAC Nameethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(C)c2)[C@]2(S1)S/C(=C\c1ccc3c(c1)OCO3)C(=O)N2c1ccccc1
InChIInChI=1S/C28H23N3O5S2/c1-3-34-27(33)25-29-31(21-11-7-8-18(2)14-21)28(38-25)30(20-9-5-4-6-10-20)26(32)24(37-28)16-19-12-13-22-23(15-19)36-17-35-22/h4-16H,3,17H2,1-2H3/b24-16-/t28-/m0/s1
InChIKeyZMHZKBQVJMFSHH-NKLXDWDJSA-N
XLogP5.59
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate with MolForge

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Related Compounds

(5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 93056317
methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
CID 98464482
ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
CID 92947543
(7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 6064245
2-O-ethyl 7-O-methyl (5S)-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 2001875
2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 3823660
methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 85433484
ethyl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818695
ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6162319
ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207391
ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate
CID 10707534
methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 988492

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?
The IUPAC name of ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate (CID 98464472) is ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate.
What is the SMILES notation for ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?
The canonical SMILES for ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate is CCOC(=O)C1=NN(c2cccc(C)c2)[C@]2(S1)S/C(=C\c1ccc3c(c1)OCO3)C(=O)N2c1ccccc1.
What is the InChIKey of ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?
The InChIKey is ZMHZKBQVJMFSHH-NKLXDWDJSA-N. The full InChI is InChI=1S/C28H23N3O5S2/c1-3-34-27(33)25-29-31(21-11-7-8-18(2)14-21)28(38-25)30(20-9-5-4-6-10-20)26(32)24(37-28)16-19-12-13-22-23(15-19)36-17-35-22/h4-16H,3,17H2,1-2H3/b24-16-/t28-/m0/s1.
What are the key properties of ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?
ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate is sourced from PubChem (CID 98464472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).