[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate

C21H19NO7S — CID 138961603

IUPAC[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C=C3SC(=O)NC3=O)cc2OC)cc1OC
InChIInChI=1S/C21H19NO7S/c1-26-14-6-4-13(9-16(14)27-2)11-19(23)29-15-7-5-12(8-17(15)28-3)10-18-20(24)22-21(25)30-18/h4-10H,11H2,1-3H3,(H,22,24,25)
InChIKeyUIEXIYYQNMDUKK-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.18
Rot. Bonds7

About [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate

[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 138961603) has the molecular formula C21H19NO7S and a molecular weight of 429.45 g/mol. Its IUPAC name is [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID138961603
Molecular FormulaC21H19NO7S
Molecular Weight429.45 g/mol
Exact Mass429.09
IUPAC Name[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C=C3SC(=O)NC3=O)cc2OC)cc1OC
InChIInChI=1S/C21H19NO7S/c1-26-14-6-4-13(9-16(14)27-2)11-19(23)29-15-7-5-12(8-17(15)28-3)10-18-20(24)22-21(25)30-18/h4-10H,11H2,1-3H3,(H,22,24,25)
InChIKeyUIEXIYYQNMDUKK-UHFFFAOYSA-N
XLogP3.18
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate
CID 138961586
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(4-methoxyphenyl)acetate
CID 138961587
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 138961610
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 16627391
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 16627395
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(2-methoxyphenyl)acetate
CID 138961590
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 1307394
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate
CID 138961498
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate
CID 137405363
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate
CID 3686870
[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate
CID 130222562
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]phenyl]propanoic acid
CID 143281966

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate (CID 138961603) is [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(C=C3SC(=O)NC3=O)cc2OC)cc1OC.
What is the InChIKey of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is UIEXIYYQNMDUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7S/c1-26-14-6-4-13(9-16(14)27-2)11-19(23)29-15-7-5-12(8-17(15)28-3)10-18-20(24)22-21(25)30-18/h4-10H,11H2,1-3H3,(H,22,24,25).
What are the key properties of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate?
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 429.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 138961603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).