N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C22H14N2O7S — CID 126360735

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H14N2O7S/c25-19(23-14-5-6-16-17(9-14)30-11-29-16)10-24-20(26)18(32-22(24)28)8-13-7-12-3-1-2-4-15(12)31-21(13)27/h1-9H,10-11H2,(H,23,25)/b18-8+
InChIKeyJZDJBSSGNYNVLC-QGMBQPNBSA-N
MW450.43 g/mol
LogP3.20
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126360735) has the molecular formula C22H14N2O7S and a molecular weight of 450.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID126360735
Molecular FormulaC22H14N2O7S
Molecular Weight450.43 g/mol
Exact Mass450.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H14N2O7S/c25-19(23-14-5-6-16-17(9-14)30-11-29-16)10-24-20(26)18(32-22(24)28)8-13-7-12-3-1-2-4-15(12)31-21(13)27/h1-9H,10-11H2,(H,23,25)/b18-8+
InChIKeyJZDJBSSGNYNVLC-QGMBQPNBSA-N
XLogP3.20
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126279126
ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126280466
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 126167529
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126172426
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126182076
N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126163618
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126157594
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126164880
2-[(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126236099
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126156654
N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126203043
methyl 2-[(5Z)-5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6523217

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126360735) is N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is JZDJBSSGNYNVLC-QGMBQPNBSA-N. The full InChI is InChI=1S/C22H14N2O7S/c25-19(23-14-5-6-16-17(9-14)30-11-29-16)10-24-20(26)18(32-22(24)28)8-13-7-12-3-1-2-4-15(12)31-21(13)27/h1-9H,10-11H2,(H,23,25)/b18-8+.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 450.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126360735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).