2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C14H14N4OS2 — CID 2950909

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCc1nnc(SCC(=O)N2N=CCC2c2ccccc2)s1
InChIInChI=1S/C14H14N4OS2/c1-10-16-17-14(21-10)20-9-13(19)18-12(7-8-15-18)11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3
InChIKeyRKALPKWGLHODNU-UHFFFAOYSA-N
MW318.43 g/mol
LogP2.90
Rot. Bonds4

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 2950909) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID2950909
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCc1nnc(SCC(=O)N2N=CCC2c2ccccc2)s1
InChIInChI=1S/C14H14N4OS2/c1-10-16-17-14(21-10)20-9-13(19)18-12(7-8-15-18)11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3
InChIKeyRKALPKWGLHODNU-UHFFFAOYSA-N
XLogP2.90
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 2950909) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone is Cc1nnc(SCC(=O)N2N=CCC2c2ccccc2)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is RKALPKWGLHODNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-10-16-17-14(21-10)20-9-13(19)18-12(7-8-15-18)11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 318.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 2950909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).