2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

C14H15N3OS2 — CID 3595422

IUPAC2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESCc1ccccc1CSC1=NN2CCCC(=O)N=C2S1
InChIInChI=1S/C14H15N3OS2/c1-10-5-2-3-6-11(10)9-19-14-16-17-8-4-7-12(18)15-13(17)20-14/h2-3,5-6H,4,7-9H2,1H3
InChIKeyCBZYKOPFEMCKSW-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.22
Rot. Bonds2

About 2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 3595422) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID3595422
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESCc1ccccc1CSC1=NN2CCCC(=O)N=C2S1
InChIInChI=1S/C14H15N3OS2/c1-10-5-2-3-6-11(10)9-19-14-16-17-8-4-7-12(18)15-13(17)20-14/h2-3,5-6H,4,7-9H2,1H3
InChIKeyCBZYKOPFEMCKSW-UHFFFAOYSA-N
XLogP3.22
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 3595422) is 2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is Cc1ccccc1CSC1=NN2CCCC(=O)N=C2S1.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is CBZYKOPFEMCKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-10-5-2-3-6-11(10)9-19-14-16-17-8-4-7-12(18)15-13(17)20-14/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one has a molecular weight of 305.43 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 3595422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).