5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C15H16ClN3O2S — CID 90763012

IUPAC5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNC[C@H]1CCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C15H16ClN3O2S/c16-11-3-1-2-10(6-12-14(20)18-15(21)22-12)13(11)19-5-4-9(7-17)8-19/h1-3,6,9H,4-5,7-8,17H2,(H,18,20,21)/t9-/m1/s1
InChIKeyJXSNYJNREMWSDJ-SECBINFHSA-N
MW337.83 g/mol
LogP2.45
Rot. Bonds3

About 5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 90763012) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID90763012
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNC[C@H]1CCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C15H16ClN3O2S/c16-11-3-1-2-10(6-12-14(20)18-15(21)22-12)13(11)19-5-4-9(7-17)8-19/h1-3,6,9H,4-5,7-8,17H2,(H,18,20,21)/t9-/m1/s1
InChIKeyJXSNYJNREMWSDJ-SECBINFHSA-N
XLogP2.45
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 90763012) is 5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is NC[C@H]1CCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)C1.
What is the InChIKey of 5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JXSNYJNREMWSDJ-SECBINFHSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c16-11-3-1-2-10(6-12-14(20)18-15(21)22-12)13(11)19-5-4-9(7-17)8-19/h1-3,6,9H,4-5,7-8,17H2,(H,18,20,21)/t9-/m1/s1.
What are the key properties of 5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 337.83 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90763012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).