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

C16H13N3O2S — CID 3643744

IUPAC5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCc1ccc2c(c1)C1(NN=C(c3ccccc3O)S1)C(=O)N2
InChIInChI=1S/C16H13N3O2S/c1-9-6-7-12-11(8-9)16(15(21)17-12)19-18-14(22-16)10-4-2-3-5-13(10)20/h2-8,19-20H,1H3,(H,17,21)
InChIKeyHTCWKYRNASAXQU-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.50
Rot. Bonds1

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

5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 3643744) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID3643744
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCc1ccc2c(c1)C1(NN=C(c3ccccc3O)S1)C(=O)N2
InChIInChI=1S/C16H13N3O2S/c1-9-6-7-12-11(8-9)16(15(21)17-12)19-18-14(22-16)10-4-2-3-5-13(10)20/h2-8,19-20H,1H3,(H,17,21)
InChIKeyHTCWKYRNASAXQU-UHFFFAOYSA-N
XLogP2.50
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'het_thio_5_B(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 3643744) is 5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is Cc1ccc2c(c1)C1(NN=C(c3ccccc3O)S1)C(=O)N2.
What is the InChIKey of 5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is HTCWKYRNASAXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-9-6-7-12-11(8-9)16(15(21)17-12)19-18-14(22-16)10-4-2-3-5-13(10)20/h2-8,19-20H,1H3,(H,17,21).
What are the key properties of 5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 311.37 g/mol, XLogP of 2.50, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 3643744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).