1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

C23H18ClN3O2S — CID 24754101

IUPAC1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)N(c2ccc(Cl)cc2)c2ccc(C)cc23)cc1
InChIInChI=1S/C23H18ClN3O2S/c1-14-3-12-20-19(13-14)23(22(28)27(20)17-8-6-16(24)7-9-17)26-25-21(30-23)15-4-10-18(29-2)11-5-15/h3-13,26H,1-2H3
InChIKeyIUKWVYJCLDMAOM-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.19
Rot. Bonds3

About 1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 24754101) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID24754101
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)N(c2ccc(Cl)cc2)c2ccc(C)cc23)cc1
InChIInChI=1S/C23H18ClN3O2S/c1-14-3-12-20-19(13-14)23(22(28)27(20)17-8-6-16(24)7-9-17)26-25-21(30-23)15-4-10-18(29-2)11-5-15/h3-13,26H,1-2H3
InChIKeyIUKWVYJCLDMAOM-UHFFFAOYSA-N
XLogP5.19
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_B(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 24754101) is 1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is COc1ccc(C2=NNC3(S2)C(=O)N(c2ccc(Cl)cc2)c2ccc(C)cc23)cc1.
What is the InChIKey of 1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is IUKWVYJCLDMAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-14-3-12-20-19(13-14)23(22(28)27(20)17-8-6-16(24)7-9-17)26-25-21(30-23)15-4-10-18(29-2)11-5-15/h3-13,26H,1-2H3.
What are the key properties of 1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 435.94 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-chlorophenyl)-5-(4-methoxyphenyl)-5'-methylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 24754101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).