methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate

C39H32N4O2S — CID 25266132

IUPACmethyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate
SMILESCOC(=O)[C@@H]1/C(=C\Cc2ccccc2)S/C(=N\c2ccccc2)[C@@]12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C39H32N4O2S/c1-45-37(44)35-34(28-27-29-17-7-2-8-18-29)46-38(40-31-21-11-4-12-22-31)39(35)42(32-23-13-5-14-24-32)36(30-19-9-3-10-20-30)41-43(39)33-25-15-6-16-26-33/h2-26,28,35H,27H2,1H3/b34-28+,40-38-/t35-,39-/m0/s1
InChIKeyHNUGHESOGMDKGU-YZFXJRSYSA-N
MW620.78 g/mol
LogP8.46
Rot. Bonds7

About methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate

methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate (PubChem CID 25266132) has the molecular formula C39H32N4O2S and a molecular weight of 620.78 g/mol. Its IUPAC name is methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate
PubChem CID25266132
Molecular FormulaC39H32N4O2S
Molecular Weight620.78 g/mol
Exact Mass620.22
IUPAC Namemethyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate
SMILESCOC(=O)[C@@H]1/C(=C\Cc2ccccc2)S/C(=N\c2ccccc2)[C@@]12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C39H32N4O2S/c1-45-37(44)35-34(28-27-29-17-7-2-8-18-29)46-38(40-31-21-11-4-12-22-31)39(35)42(32-23-13-5-14-24-32)36(30-19-9-3-10-20-30)41-43(39)33-25-15-6-16-26-33/h2-26,28,35H,27H2,1H3/b34-28+,40-38-/t35-,39-/m0/s1
InChIKeyHNUGHESOGMDKGU-YZFXJRSYSA-N
XLogP8.46
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate?
The IUPAC name of methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate (CID 25266132) is methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate.
What is the SMILES notation for methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate?
The canonical SMILES for methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate is COC(=O)[C@@H]1/C(=C\Cc2ccccc2)S/C(=N\c2ccccc2)[C@@]12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.
What is the InChIKey of methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate?
The InChIKey is HNUGHESOGMDKGU-YZFXJRSYSA-N. The full InChI is InChI=1S/C39H32N4O2S/c1-45-37(44)35-34(28-27-29-17-7-2-8-18-29)46-38(40-31-21-11-4-12-22-31)39(35)42(32-23-13-5-14-24-32)36(30-19-9-3-10-20-30)41-43(39)33-25-15-6-16-26-33/h2-26,28,35H,27H2,1H3/b34-28+,40-38-/t35-,39-/m0/s1.
What are the key properties of methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate?
methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate has a molecular weight of 620.78 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8E,9R)-1,3,4-triphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate is sourced from PubChem (CID 25266132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).