2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone

C15H18N4O2S2 — CID 46996684

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccccc1C1(O)CCN(C(=O)CSc2nnc(N)s2)C1
InChIInChI=1S/C15H18N4O2S2/c1-10-4-2-3-5-11(10)15(21)6-7-19(9-15)12(20)8-22-14-18-17-13(16)23-14/h2-5,21H,6-9H2,1H3,(H2,16,17)
InChIKeySRLCCKZVODYROI-UHFFFAOYSA-N
MW350.47 g/mol
LogP1.64
Rot. Bonds4

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 46996684) has the molecular formula C15H18N4O2S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone
PubChem CID46996684
Molecular FormulaC15H18N4O2S2
Molecular Weight350.47 g/mol
Exact Mass350.09
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccccc1C1(O)CCN(C(=O)CSc2nnc(N)s2)C1
InChIInChI=1S/C15H18N4O2S2/c1-10-4-2-3-5-11(10)15(21)6-7-19(9-15)12(20)8-22-14-18-17-13(16)23-14/h2-5,21H,6-9H2,1H3,(H2,16,17)
InChIKeySRLCCKZVODYROI-UHFFFAOYSA-N
XLogP1.64
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone (CID 46996684) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone is Cc1ccccc1C1(O)CCN(C(=O)CSc2nnc(N)s2)C1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is SRLCCKZVODYROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S2/c1-10-4-2-3-5-11(10)15(21)6-7-19(9-15)12(20)8-22-14-18-17-13(16)23-14/h2-5,21H,6-9H2,1H3,(H2,16,17).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 350.47 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46996684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).