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

C16H12N4O4S — CID 24754102

IUPAC5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C16H12N4O4S/c1-24-11-5-2-9(3-6-11)14-18-19-16(25-14)12-8-10(20(22)23)4-7-13(12)17-15(16)21/h2-8,19H,1H3,(H,17,21)
InChIKeyWAFLZFXMNXUNMS-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.41
Rot. Bonds3

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

5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 24754102) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is 5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID24754102
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC Name5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C16H12N4O4S/c1-24-11-5-2-9(3-6-11)14-18-19-16(25-14)12-8-10(20(22)23)4-7-13(12)17-15(16)21/h2-8,19H,1H3,(H,17,21)
InChIKeyWAFLZFXMNXUNMS-UHFFFAOYSA-N
XLogP2.41
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 24754102) is 5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is COc1ccc(C2=NNC3(S2)C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is WAFLZFXMNXUNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c1-24-11-5-2-9(3-6-11)14-18-19-16(25-14)12-8-10(20(22)23)4-7-13(12)17-15(16)21/h2-8,19H,1H3,(H,17,21).
What are the key properties of 5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 356.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(4-methoxyphenyl)-5-nitrospiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 24754102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).