[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate

C22H16N2O7S — CID 18546055

IUPAC[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate
SMILESCC(=O)Oc1cccc2oc(C(=O)Nc3ccc(CC4SC(=O)NC4=O)cc3)cc(=O)c12
InChIInChI=1S/C22H16N2O7S/c1-11(25)30-15-3-2-4-16-19(15)14(26)10-17(31-16)20(27)23-13-7-5-12(6-8-13)9-18-21(28)24-22(29)32-18/h2-8,10,18H,9H2,1H3,(H,23,27)(H,24,28,29)
InChIKeyPUMJBFPMHOMPEE-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.86
Rot. Bonds5

About [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate

[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate (PubChem CID 18546055) has the molecular formula C22H16N2O7S and a molecular weight of 452.44 g/mol. Its IUPAC name is [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate.

Molecular Properties

Compound Name[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate
PubChem CID18546055
Molecular FormulaC22H16N2O7S
Molecular Weight452.44 g/mol
Exact Mass452.07
IUPAC Name[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate
SMILESCC(=O)Oc1cccc2oc(C(=O)Nc3ccc(CC4SC(=O)NC4=O)cc3)cc(=O)c12
InChIInChI=1S/C22H16N2O7S/c1-11(25)30-15-3-2-4-16-19(15)14(26)10-17(31-16)20(27)23-13-7-5-12(6-8-13)9-18-21(28)24-22(29)32-18/h2-8,10,18H,9H2,1H3,(H,23,27)(H,24,28,29)
InChIKeyPUMJBFPMHOMPEE-UHFFFAOYSA-N
XLogP2.86
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate?
The IUPAC name of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate (CID 18546055) is [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate.
What is the SMILES notation for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate?
The canonical SMILES for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate is CC(=O)Oc1cccc2oc(C(=O)Nc3ccc(CC4SC(=O)NC4=O)cc3)cc(=O)c12.
What is the InChIKey of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate?
The InChIKey is PUMJBFPMHOMPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O7S/c1-11(25)30-15-3-2-4-16-19(15)14(26)10-17(31-16)20(27)23-13-7-5-12(6-8-13)9-18-21(28)24-22(29)32-18/h2-8,10,18H,9H2,1H3,(H,23,27)(H,24,28,29).
What are the key properties of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate?
[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate has a molecular weight of 452.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]carbamoyl]-4-oxochromen-5-yl] acetate is sourced from PubChem (CID 18546055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).