(8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C13H16N4O4S — CID 7682594

IUPAC(8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESC=CCN1C(=O)[C@@H]2CN(C(=O)[C@@H]3CSC(=O)N3)CCN2C1=O
InChIInChI=1S/C13H16N4O4S/c1-2-3-17-11(19)9-6-15(4-5-16(9)13(17)21)10(18)8-7-22-12(20)14-8/h2,8-9H,1,3-7H2,(H,14,20)/t8-,9-/m0/s1
InChIKeyNGTRUTTXMAGVCM-IUCAKERBSA-N
MW324.36 g/mol
LogP-0.53
Rot. Bonds3

About (8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

(8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 7682594) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is (8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID7682594
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name(8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESC=CCN1C(=O)[C@@H]2CN(C(=O)[C@@H]3CSC(=O)N3)CCN2C1=O
InChIInChI=1S/C13H16N4O4S/c1-2-3-17-11(19)9-6-15(4-5-16(9)13(17)21)10(18)8-7-22-12(20)14-8/h2,8-9H,1,3-7H2,(H,14,20)/t8-,9-/m0/s1
InChIKeyNGTRUTTXMAGVCM-IUCAKERBSA-N
XLogP-0.53
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 7682594) is (8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is C=CCN1C(=O)[C@@H]2CN(C(=O)[C@@H]3CSC(=O)N3)CCN2C1=O.
What is the InChIKey of (8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is NGTRUTTXMAGVCM-IUCAKERBSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-2-3-17-11(19)9-6-15(4-5-16(9)13(17)21)10(18)8-7-22-12(20)14-8/h2,8-9H,1,3-7H2,(H,14,20)/t8-,9-/m0/s1.
What are the key properties of (8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
(8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 324.36 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 7682594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).