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

C12H10FN3OS — CID 171350413

IUPAC2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(c3ccc(F)cc3)SC2=N1
InChIInChI=1S/C12H10FN3OS/c13-9-5-3-8(4-6-9)11-15-16-7-1-2-10(17)14-12(16)18-11/h3-6H,1-2,7H2
InChIKeyYFHFVIBFKMTACO-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.21
Rot. Bonds1

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

2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 171350413) has the molecular formula C12H10FN3OS and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID171350413
Molecular FormulaC12H10FN3OS
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(c3ccc(F)cc3)SC2=N1
InChIInChI=1S/C12H10FN3OS/c13-9-5-3-8(4-6-9)11-15-16-7-1-2-10(17)14-12(16)18-11/h3-6H,1-2,7H2
InChIKeyYFHFVIBFKMTACO-UHFFFAOYSA-N
XLogP2.21
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-{[(3-Methylphenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-8-one
CID 4053627
2-[(2-fluorobenzyl)sulfanyl]-6,7-dihydro[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
CID 866667
(E)-2-(4-bromophenyl)-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
CID 66553164
2-Phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-alpha][1,3]diazepin-8(5H)-one
CID 66553209
4(5H)-Thiazolone, 5-ethyl-2-(1-methyl-2-(phenylmethylene)hydrazino)-
CID 9578620
2-({[3-(Trifluoromethyl)phenyl]methyl}sulfanyl)-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-8-one
CID 3267814
2-{[4-(trifluoromethyl)benzyl]sulfanyl}-6,7-dihydro[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
CID 4075548
2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
CID 162644203
2-{[(E)-3-phenyl-2-propenyl]sulfanyl}-6,7-dihydro[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
CID 2054037
2-(Benzylsulfanyl)-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-8-one
CID 4340217
2-(1-phenylethylsulfanyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
CID 4990232
2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
CID 4532571

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of 2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 171350413) is 2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.
What is the SMILES notation for 2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for 2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is O=C1CCCN2N=C(c3ccc(F)cc3)SC2=N1.
What is the InChIKey of 2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is YFHFVIBFKMTACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3OS/c13-9-5-3-8(4-6-9)11-15-16-7-1-2-10(17)14-12(16)18-11/h3-6H,1-2,7H2.
What are the key properties of 2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one has a molecular weight of 263.30 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 171350413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).