N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide

C12H10N4O3S — CID 164609421

IUPACN-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide
SMILESC=CC/N=C1\SC(=O)C(=O)N1NC(=O)c1ccncc1
InChIInChI=1S/C12H10N4O3S/c1-2-5-14-12-16(10(18)11(19)20-12)15-9(17)8-3-6-13-7-4-8/h2-4,6-7H,1,5H2,(H,15,17)/b14-12-
InChIKeyTUSAAONPSUJUJD-OWBHPGMISA-N
MW290.30 g/mol
LogP0.37
Rot. Bonds4

About N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide

N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide (PubChem CID 164609421) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide
PubChem CID164609421
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC NameN-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide
SMILESC=CC/N=C1\SC(=O)C(=O)N1NC(=O)c1ccncc1
InChIInChI=1S/C12H10N4O3S/c1-2-5-14-12-16(10(18)11(19)20-12)15-9(17)8-3-6-13-7-4-8/h2-4,6-7H,1,5H2,(H,15,17)/b14-12-
InChIKeyTUSAAONPSUJUJD-OWBHPGMISA-N
XLogP0.37
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide (CID 164609421) is N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide is C=CC/N=C1\SC(=O)C(=O)N1NC(=O)c1ccncc1.
What is the InChIKey of N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide?
The InChIKey is TUSAAONPSUJUJD-OWBHPGMISA-N. The full InChI is InChI=1S/C12H10N4O3S/c1-2-5-14-12-16(10(18)11(19)20-12)15-9(17)8-3-6-13-7-4-8/h2-4,6-7H,1,5H2,(H,15,17)/b14-12-.
What are the key properties of N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide?
N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide has a molecular weight of 290.30 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dioxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 164609421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).