N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide

C20H14N2O7S — CID 12044991

IUPACN-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide
SMILESO=C1NC(=O)C(Cc2ccc(NC(=O)c3cc(=O)c4c(O)c(O)ccc4o3)cc2)S1
InChIInChI=1S/C20H14N2O7S/c23-11-5-6-13-16(17(11)25)12(24)8-14(29-13)18(26)21-10-3-1-9(2-4-10)7-15-19(27)22-20(28)30-15/h1-6,8,15,23,25H,7H2,(H,21,26)(H,22,27,28)
InChIKeyYKEZTJKZEUWVBH-UHFFFAOYSA-N
MW426.41 g/mol
LogP2.35
Rot. Bonds4

About N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide

N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide (PubChem CID 12044991) has the molecular formula C20H14N2O7S and a molecular weight of 426.41 g/mol. Its IUPAC name is N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide
PubChem CID12044991
Molecular FormulaC20H14N2O7S
Molecular Weight426.41 g/mol
Exact Mass426.05
IUPAC NameN-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide
SMILESO=C1NC(=O)C(Cc2ccc(NC(=O)c3cc(=O)c4c(O)c(O)ccc4o3)cc2)S1
InChIInChI=1S/C20H14N2O7S/c23-11-5-6-13-16(17(11)25)12(24)8-14(29-13)18(26)21-10-3-1-9(2-4-10)7-15-19(27)22-20(28)30-15/h1-6,8,15,23,25H,7H2,(H,21,26)(H,22,27,28)
InChIKeyYKEZTJKZEUWVBH-UHFFFAOYSA-N
XLogP2.35
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide?
The IUPAC name of N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide (CID 12044991) is N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide is O=C1NC(=O)C(Cc2ccc(NC(=O)c3cc(=O)c4c(O)c(O)ccc4o3)cc2)S1.
What is the InChIKey of N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide?
The InChIKey is YKEZTJKZEUWVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O7S/c23-11-5-6-13-16(17(11)25)12(24)8-14(29-13)18(26)21-10-3-1-9(2-4-10)7-15-19(27)22-20(28)30-15/h1-6,8,15,23,25H,7H2,(H,21,26)(H,22,27,28).
What are the key properties of N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide?
N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide has a molecular weight of 426.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-5,6-dihydroxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 12044991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).