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

C15H15N3OS2 — CID 2054037

IUPAC2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(SC/C=C/c3ccccc3)SC2=N1
InChIInChI=1S/C15H15N3OS2/c19-13-9-4-10-18-14(16-13)21-15(17-18)20-11-5-8-12-6-2-1-3-7-12/h1-3,5-8H,4,9-11H2/b8-5+
InChIKeyMDCNZFYLKCQIEM-VMPITWQZSA-N
MW317.44 g/mol
LogP3.43
Rot. Bonds3

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

2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 2054037) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID2054037
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC Name2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(SC/C=C/c3ccccc3)SC2=N1
InChIInChI=1S/C15H15N3OS2/c19-13-9-4-10-18-14(16-13)21-15(17-18)20-11-5-8-12-6-2-1-3-7-12/h1-3,5-8H,4,9-11H2/b8-5+
InChIKeyMDCNZFYLKCQIEM-VMPITWQZSA-N
XLogP3.43
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 2054037) is 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.
What is the SMILES notation for 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is O=C1CCCN2N=C(SC/C=C/c3ccccc3)SC2=N1.
What is the InChIKey of 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is MDCNZFYLKCQIEM-VMPITWQZSA-N. The full InChI is InChI=1S/C15H15N3OS2/c19-13-9-4-10-18-14(16-13)21-15(17-18)20-11-5-8-12-6-2-1-3-7-12/h1-3,5-8H,4,9-11H2/b8-5+.
What are the key properties of 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one has a molecular weight of 317.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 2054037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).