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

C23H19N3OS — CID 90322900

IUPAC1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCc1ccc(CN2C(=O)C3(NN=C(c4ccccc4)S3)c3ccccc32)cc1
InChIInChI=1S/C23H19N3OS/c1-16-11-13-17(14-12-16)15-26-20-10-6-5-9-19(20)23(22(26)27)25-24-21(28-23)18-7-3-2-4-8-18/h2-14,25H,15H2,1H3
InChIKeyNZSRQDBKYQQDPF-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.39
Rot. Bonds3

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

1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 90322900) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID90322900
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCc1ccc(CN2C(=O)C3(NN=C(c4ccccc4)S3)c3ccccc32)cc1
InChIInChI=1S/C23H19N3OS/c1-16-11-13-17(14-12-16)15-26-20-10-6-5-9-19(20)23(22(26)27)25-24-21(28-23)18-7-3-2-4-8-18/h2-14,25H,15H2,1H3
InChIKeyNZSRQDBKYQQDPF-UHFFFAOYSA-N
XLogP4.39
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.39
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'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 90322900) is 1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is Cc1ccc(CN2C(=O)C3(NN=C(c4ccccc4)S3)c3ccccc32)cc1.
What is the InChIKey of 1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is NZSRQDBKYQQDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c1-16-11-13-17(14-12-16)15-26-20-10-6-5-9-19(20)23(22(26)27)25-24-21(28-23)18-7-3-2-4-8-18/h2-14,25H,15H2,1H3.
What are the key properties of 1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 385.49 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 90322900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).