ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate

C24H20N2O2S2 — CID 44587369

IUPACethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C24H20N2O2S2/c1-3-28-23(27)22-25-26(17-14-12-16(2)13-15-17)24(30-22)18-8-4-6-10-20(18)29-21-11-7-5-9-19(21)24/h4-15H,3H2,1-2H3
InChIKeyLEINXGJGEJHVRK-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.79
Rot. Bonds3

About ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate

ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate (PubChem CID 44587369) has the molecular formula C24H20N2O2S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate
PubChem CID44587369
Molecular FormulaC24H20N2O2S2
Molecular Weight432.57 g/mol
Exact Mass432.10
IUPAC Nameethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C24H20N2O2S2/c1-3-28-23(27)22-25-26(17-14-12-16(2)13-15-17)24(30-22)18-8-4-6-10-20(18)29-21-11-7-5-9-19(21)24/h4-15H,3H2,1-2H3
InChIKeyLEINXGJGEJHVRK-UHFFFAOYSA-N
XLogP5.79
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 98309608
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate
CID 40922583
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
ethyl 8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962592
ethyl (5R)-4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124598150
ethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 92907446
ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate
CID 5079169
ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
CID 2954205
ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate
CID 94842401
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
ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124530324

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate (CID 44587369) is ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate is CCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1Sc1ccccc12.
What is the InChIKey of ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate?
The InChIKey is LEINXGJGEJHVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S2/c1-3-28-23(27)22-25-26(17-14-12-16(2)13-15-17)24(30-22)18-8-4-6-10-20(18)29-21-11-7-5-9-19(21)24/h4-15H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate?
ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate is sourced from PubChem (CID 44587369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).