(2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde

C20H24N2O3S — CID 10406969

IUPAC(2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1
InChIInChI=1S/C20H24N2O3S/c23-11-17-6-3-7-21(17)20(25)18-12-26-13-22(18)19(24)10-14-8-15-4-1-2-5-16(15)9-14/h1-2,4-5,11,14,17-18H,3,6-10,12-13H2/t17-,18-/m0/s1
InChIKeyPXBNLQKLEFHKCH-ROUUACIJSA-N
MW372.49 g/mol
LogP1.88
Rot. Bonds4

About (2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde

(2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde (PubChem CID 10406969) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde
PubChem CID10406969
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1
InChIInChI=1S/C20H24N2O3S/c23-11-17-6-3-7-21(17)20(25)18-12-26-13-22(18)19(24)10-14-8-15-4-1-2-5-16(15)9-14/h1-2,4-5,11,14,17-18H,3,6-10,12-13H2/t17-,18-/m0/s1
InChIKeyPXBNLQKLEFHKCH-ROUUACIJSA-N
XLogP1.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde (CID 10406969) is (2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde is O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1.
What is the InChIKey of (2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde?
The InChIKey is PXBNLQKLEFHKCH-ROUUACIJSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-11-17-6-3-7-21(17)20(25)18-12-26-13-22(18)19(24)10-14-8-15-4-1-2-5-16(15)9-14/h1-2,4-5,11,14,17-18H,3,6-10,12-13H2/t17-,18-/m0/s1.
What are the key properties of (2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde has a molecular weight of 372.49 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-3-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 10406969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).