(2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C15H13N5O3S — CID 90675493

IUPAC(2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)CS/C1=N\N=C\c1ccc2c(c1)n([O-])cc[n+]2=O
InChIInChI=1S/C15H13N5O3S/c1-2-5-18-14(21)10-24-15(18)17-16-9-11-3-4-12-13(8-11)20(23)7-6-19(12)22/h2-4,6-9H,1,5,10H2/b16-9+,17-15-
InChIKeyMTJDCRJMDDGZCM-CEIRTLRLSA-N
MW343.37 g/mol
LogP1.35
Rot. Bonds4

About (2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 90675493) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is (2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID90675493
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Name(2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)CS/C1=N\N=C\c1ccc2c(c1)n([O-])cc[n+]2=O
InChIInChI=1S/C15H13N5O3S/c1-2-5-18-14(21)10-24-15(18)17-16-9-11-3-4-12-13(8-11)20(23)7-6-19(12)22/h2-4,6-9H,1,5,10H2/b16-9+,17-15-
InChIKeyMTJDCRJMDDGZCM-CEIRTLRLSA-N
XLogP1.35
TPSA95.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 90675493) is (2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)CS/C1=N\N=C\c1ccc2c(c1)n([O-])cc[n+]2=O.
What is the InChIKey of (2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is MTJDCRJMDDGZCM-CEIRTLRLSA-N. The full InChI is InChI=1S/C15H13N5O3S/c1-2-5-18-14(21)10-24-15(18)17-16-9-11-3-4-12-13(8-11)20(23)7-6-19(12)22/h2-4,6-9H,1,5,10H2/b16-9+,17-15-.
What are the key properties of (2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
(2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 343.37 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-(4-oxido-1-oxoquinoxalin-1-ium-6-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 90675493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).