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

C16H12ClN3O2S — CID 24754103

IUPAC5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C16H12ClN3O2S/c1-22-11-5-2-9(3-6-11)14-19-20-16(23-14)12-8-10(17)4-7-13(12)18-15(16)21/h2-8,20H,1H3,(H,18,21)
InChIKeyCRWOZUDCPSMNEQ-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.15
Rot. Bonds2

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

5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 24754103) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID24754103
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C16H12ClN3O2S/c1-22-11-5-2-9(3-6-11)14-19-20-16(23-14)12-8-10(17)4-7-13(12)18-15(16)21/h2-8,20H,1H3,(H,18,21)
InChIKeyCRWOZUDCPSMNEQ-UHFFFAOYSA-N
XLogP3.15
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.15
H-Bond Donors ≤ 52
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 5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 24754103) is 5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is COc1ccc(C2=NNC3(S2)C(=O)Nc2ccc(Cl)cc23)cc1.
What is the InChIKey of 5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is CRWOZUDCPSMNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-22-11-5-2-9(3-6-11)14-19-20-16(23-14)12-8-10(17)4-7-13(12)18-15(16)21/h2-8,20H,1H3,(H,18,21).
What are the key properties of 5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 345.81 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 24754103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).