2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone

C20H26N2OS2 — CID 57183419

IUPAC2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone
SMILESO=C(CC1CCc2ccccc2C1)C1CCN[C@H]1C(=S)N1CCSC1
InChIInChI=1S/C20H26N2OS2/c23-18(12-14-5-6-15-3-1-2-4-16(15)11-14)17-7-8-21-19(17)20(24)22-9-10-25-13-22/h1-4,14,17,19,21H,5-13H2/t14?,17?,19-/m1/s1
InChIKeyFOCSONUYPUDYIT-ITXXBFQVSA-N
MW374.58 g/mol
LogP3.06
Rot. Bonds4

About 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone

2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone (PubChem CID 57183419) has the molecular formula C20H26N2OS2 and a molecular weight of 374.58 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone
PubChem CID57183419
Molecular FormulaC20H26N2OS2
Molecular Weight374.58 g/mol
Exact Mass374.15
IUPAC Name2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone
SMILESO=C(CC1CCc2ccccc2C1)C1CCN[C@H]1C(=S)N1CCSC1
InChIInChI=1S/C20H26N2OS2/c23-18(12-14-5-6-15-3-1-2-4-16(15)11-14)17-7-8-21-19(17)20(24)22-9-10-25-13-22/h1-4,14,17,19,21H,5-13H2/t14?,17?,19-/m1/s1
InChIKeyFOCSONUYPUDYIT-ITXXBFQVSA-N
XLogP3.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone (CID 57183419) is 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone is O=C(CC1CCc2ccccc2C1)C1CCN[C@H]1C(=S)N1CCSC1.
What is the InChIKey of 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone?
The InChIKey is FOCSONUYPUDYIT-ITXXBFQVSA-N. The full InChI is InChI=1S/C20H26N2OS2/c23-18(12-14-5-6-15-3-1-2-4-16(15)11-14)17-7-8-21-19(17)20(24)22-9-10-25-13-22/h1-4,14,17,19,21H,5-13H2/t14?,17?,19-/m1/s1.
What are the key properties of 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone?
2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone has a molecular weight of 374.58 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 57183419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).