ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate

C31H25ClN4O2S — CID 3919758

IUPACethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1
InChIInChI=1S/C31H25ClN4O2S/c1-3-38-30(37)29-34-36(25-19-13-21(2)14-20-25)31(39-29)27-12-8-7-11-26(27)28(22-15-17-23(32)18-16-22)33-35(31)24-9-5-4-6-10-24/h4-20H,3H2,1-2H3
InChIKeyABDXHCNKBKZJSR-UHFFFAOYSA-N
MW553.09 g/mol
LogP7.16
Rot. Bonds5

About ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate

ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (PubChem CID 3919758) has the molecular formula C31H25ClN4O2S and a molecular weight of 553.09 g/mol. Its IUPAC name is ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.

Molecular Properties

Compound Nameethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
PubChem CID3919758
Molecular FormulaC31H25ClN4O2S
Molecular Weight553.09 g/mol
Exact Mass552.14
IUPAC Nameethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1
InChIInChI=1S/C31H25ClN4O2S/c1-3-38-30(37)29-34-36(25-19-13-21(2)14-20-25)31(39-29)27-12-8-7-11-26(27)28(22-15-17-23(32)18-16-22)33-35(31)24-9-5-4-6-10-24/h4-20H,3H2,1-2H3
InChIKeyABDXHCNKBKZJSR-UHFFFAOYSA-N
XLogP7.16
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.09
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The IUPAC name of ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (CID 3919758) is ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.
What is the SMILES notation for ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The canonical SMILES for ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate is CCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1.
What is the InChIKey of ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The InChIKey is ABDXHCNKBKZJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O2S/c1-3-38-30(37)29-34-36(25-19-13-21(2)14-20-25)31(39-29)27-12-8-7-11-26(27)28(22-15-17-23(32)18-16-22)33-35(31)24-9-5-4-6-10-24/h4-20H,3H2,1-2H3.
What are the key properties of ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate has a molecular weight of 553.09 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4'-(4-chlorophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate is sourced from PubChem (CID 3919758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).