8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one

C18H17N3O2S3 — CID 22120390

IUPAC8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIInChI=1S/C18H17N3O2S3/c1-10-7-12-11(17-19-5-6-24-17)3-4-14(16(12)13(22)8-10)25-9-15-20-18(23-2)26-21-15/h3-6,10H,7-9H2,1-2H3
InChIKeyXBXOXHQNEMHVJF-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.73
Rot. Bonds5

About 8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one

8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 22120390) has the molecular formula C18H17N3O2S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is 8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID22120390
Molecular FormulaC18H17N3O2S3
Molecular Weight403.55 g/mol
Exact Mass403.05
IUPAC Name8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIInChI=1S/C18H17N3O2S3/c1-10-7-12-11(17-19-5-6-24-17)3-4-14(16(12)13(22)8-10)25-9-15-20-18(23-2)26-21-15/h3-6,10H,7-9H2,1-2H3
InChIKeyXBXOXHQNEMHVJF-UHFFFAOYSA-N
XLogP4.73
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one (CID 22120390) is 8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one is COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1.
What is the InChIKey of 8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is XBXOXHQNEMHVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S3/c1-10-7-12-11(17-19-5-6-24-17)3-4-14(16(12)13(22)8-10)25-9-15-20-18(23-2)26-21-15/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one?
8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 403.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 22120390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).