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

C14H15N3OS2 — CID 4053627

IUPAC2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESCc1cccc(CSC2=NN3CCCC(=O)N=C3S2)c1
InChIInChI=1S/C14H15N3OS2/c1-10-4-2-5-11(8-10)9-19-14-16-17-7-3-6-12(18)15-13(17)20-14/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyBNPUWBUBCHEWBC-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.22
Rot. Bonds2

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

2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 4053627) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID4053627
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESCc1cccc(CSC2=NN3CCCC(=O)N=C3S2)c1
InChIInChI=1S/C14H15N3OS2/c1-10-4-2-5-11(8-10)9-19-14-16-17-7-3-6-12(18)15-13(17)20-14/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyBNPUWBUBCHEWBC-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-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 4053627) is 2-[(3-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-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is Cc1cccc(CSC2=NN3CCCC(=O)N=C3S2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is BNPUWBUBCHEWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-10-4-2-5-11(8-10)9-19-14-16-17-7-3-6-12(18)15-13(17)20-14/h2,4-5,8H,3,6-7,9H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
2-[(3-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-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 4053627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).