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

C22H16ClN3OS — CID 71291276

IUPAC1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESO=C1N(Cc2cccc(Cl)c2)c2ccccc2C12NN=C(c1ccccc1)S2
InChIInChI=1S/C22H16ClN3OS/c23-17-10-6-7-15(13-17)14-26-19-12-5-4-11-18(19)22(21(26)27)25-24-20(28-22)16-8-2-1-3-9-16/h1-13,25H,14H2
InChIKeyMDYKPRSVHPKBQR-UHFFFAOYSA-N
MW405.91 g/mol
LogP4.74
Rot. Bonds3

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

1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 71291276) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is 1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID71291276
Molecular FormulaC22H16ClN3OS
Molecular Weight405.91 g/mol
Exact Mass405.07
IUPAC Name1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESO=C1N(Cc2cccc(Cl)c2)c2ccccc2C12NN=C(c1ccccc1)S2
InChIInChI=1S/C22H16ClN3OS/c23-17-10-6-7-15(13-17)14-26-19-12-5-4-11-18(19)22(21(26)27)25-24-20(28-22)16-8-2-1-3-9-16/h1-13,25H,14H2
InChIKeyMDYKPRSVHPKBQR-UHFFFAOYSA-N
XLogP4.74
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 71291276) is 1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is O=C1N(Cc2cccc(Cl)c2)c2ccccc2C12NN=C(c1ccccc1)S2.
What is the InChIKey of 1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is MDYKPRSVHPKBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c23-17-10-6-7-15(13-17)14-26-19-12-5-4-11-18(19)22(21(26)27)25-24-20(28-22)16-8-2-1-3-9-16/h1-13,25H,14H2.
What are the key properties of 1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 405.91 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 71291276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).