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

C13H13N3OS — CID 162644203

IUPAC2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESCc1ccc(C2=NN3CCCC(=O)N=C3S2)cc1
InChIInChI=1S/C13H13N3OS/c1-9-4-6-10(7-5-9)12-15-16-8-2-3-11(17)14-13(16)18-12/h4-7H,2-3,8H2,1H3
InChIKeyFHECLUXXTFCMKG-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.38
Rot. Bonds1

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

2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 162644203) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID162644203
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESCc1ccc(C2=NN3CCCC(=O)N=C3S2)cc1
InChIInChI=1S/C13H13N3OS/c1-9-4-6-10(7-5-9)12-15-16-8-2-3-11(17)14-13(16)18-12/h4-7H,2-3,8H2,1H3
InChIKeyFHECLUXXTFCMKG-UHFFFAOYSA-N
XLogP2.38
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of 2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 162644203) is 2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.
What is the SMILES notation for 2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for 2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is Cc1ccc(C2=NN3CCCC(=O)N=C3S2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is FHECLUXXTFCMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9-4-6-10(7-5-9)12-15-16-8-2-3-11(17)14-13(16)18-12/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one has a molecular weight of 259.33 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 162644203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).