2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone

C15H17N3O2S2 — CID 99715277

IUPAC2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
SMILESCc1[nH]c(=S)sc1CC(=O)N1CC[C@@H](Oc2cccnc2)C1
InChIInChI=1S/C15H17N3O2S2/c1-10-13(22-15(21)17-10)7-14(19)18-6-4-12(9-18)20-11-3-2-5-16-8-11/h2-3,5,8,12H,4,6-7,9H2,1H3,(H,17,21)/t12-/m1/s1
InChIKeyYITSFGAGZAMIJY-GFCCVEGCSA-N
MW335.45 g/mol
LogP2.73
Rot. Bonds4

About 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone (PubChem CID 99715277) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
PubChem CID99715277
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
SMILESCc1[nH]c(=S)sc1CC(=O)N1CC[C@@H](Oc2cccnc2)C1
InChIInChI=1S/C15H17N3O2S2/c1-10-13(22-15(21)17-10)7-14(19)18-6-4-12(9-18)20-11-3-2-5-16-8-11/h2-3,5,8,12H,4,6-7,9H2,1H3,(H,17,21)/t12-/m1/s1
InChIKeyYITSFGAGZAMIJY-GFCCVEGCSA-N
XLogP2.73
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
CID 129382162
1-(3-pyridin-3-yloxypyrrolidin-1-yl)ethanone
CID 59581393
1-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 99696059
pyridin-4-yl-(3-pyridin-3-yloxypyrrolidin-1-yl)methanone
CID 110876433
2-oxo-2-(3-pyridin-3-yloxypyrrolidin-1-yl)acetamide
CID 175996540
(2R)-2-amino-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]propan-1-one
CID 124593054
1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 100753789
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566099
2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
CID 96542689
1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 99629535
(3R)-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97227591
(3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97059507

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone (CID 99715277) is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone is Cc1[nH]c(=S)sc1CC(=O)N1CC[C@@H](Oc2cccnc2)C1.
What is the InChIKey of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone?
The InChIKey is YITSFGAGZAMIJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-10-13(22-15(21)17-10)7-14(19)18-6-4-12(9-18)20-11-3-2-5-16-8-11/h2-3,5,8,12H,4,6-7,9H2,1H3,(H,17,21)/t12-/m1/s1.
What are the key properties of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone?
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone has a molecular weight of 335.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99715277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).