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

C16H12ClN3O2S — CID 24754177

IUPAC6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)Nc2cc(Cl)ccc23)cc1
InChIInChI=1S/C16H12ClN3O2S/c1-22-11-5-2-9(3-6-11)14-19-20-16(23-14)12-7-4-10(17)8-13(12)18-15(16)21/h2-8,20H,1H3,(H,18,21)
InChIKeyIPZPSWBUSLBCBI-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.15
Rot. Bonds2

About 6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 24754177) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID24754177
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)Nc2cc(Cl)ccc23)cc1
InChIInChI=1S/C16H12ClN3O2S/c1-22-11-5-2-9(3-6-11)14-19-20-16(23-14)12-7-4-10(17)8-13(12)18-15(16)21/h2-8,20H,1H3,(H,18,21)
InChIKeyIPZPSWBUSLBCBI-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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Related Compounds

Thiadiazole derivative, 33
CID 24754176
Thiadiazole derivative, 23
CID 24754248
Thiadiazole derivative, 35
CID 24754252
Thiadiazole derivative, 19
CID 24752936
Thiadiazole derivative, 32
CID 24753934
Thiadiazole derivative, 21
CID 24753936
Thiadiazole derivative, 18
CID 24753937
Thiadiazole derivative, 36
CID 24754101
Thiadiazole derivative, 22
CID 24754102
Thiadiazole derivative, 20
CID 24754103
Thiadiazole derivative, 24
CID 24754250
(3R,4'R)-6-chloro-4'-(3-chlorophenyl)-3'-(4-methoxyphenyl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
CID 145974851

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 24754177) is 6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is COc1ccc(C2=NNC3(S2)C(=O)Nc2cc(Cl)ccc23)cc1.
What is the InChIKey of 6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is IPZPSWBUSLBCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-22-11-5-2-9(3-6-11)14-19-20-16(23-14)12-7-4-10(17)8-13(12)18-15(16)21/h2-8,20H,1H3,(H,18,21).
What are the key properties of 6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
6-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 6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 24754177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).