methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

C29H23NO12S — CID 148632964

IUPACmethyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1-c1c(C(O)Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)cc(OC)c3c1OCO3)OCO2
InChIInChI=1S/C29H23NO12S/c1-35-17-9-15(27(32)37-3)20(24-22(17)38-11-40-24)21-16(10-18(36-2)23-25(21)41-12-39-23)28(33)42-14-6-4-13(5-7-14)8-19-26(31)30-29(34)43-19/h4-10,28,33H,11-12H2,1-3H3,(H,30,31,34)/b19-8-
InChIKeyNINAVAOQLJQTTH-UWVJOHFNSA-N
MW609.57 g/mol
LogP4.01
Rot. Bonds8

About methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate (PubChem CID 148632964) has the molecular formula C29H23NO12S and a molecular weight of 609.57 g/mol. Its IUPAC name is methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
PubChem CID148632964
Molecular FormulaC29H23NO12S
Molecular Weight609.57 g/mol
Exact Mass609.09
IUPAC Namemethyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1-c1c(C(O)Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)cc(OC)c3c1OCO3)OCO2
InChIInChI=1S/C29H23NO12S/c1-35-17-9-15(27(32)37-3)20(24-22(17)38-11-40-24)21-16(10-18(36-2)23-25(21)41-12-39-23)28(33)42-14-6-4-13(5-7-14)8-19-26(31)30-29(34)43-19/h4-10,28,33H,11-12H2,1-3H3,(H,30,31,34)/b19-8-
InChIKeyNINAVAOQLJQTTH-UWVJOHFNSA-N
XLogP4.01
TPSA157.31 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
methyl 4-[5-[2,4-ditert-butyl-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]carbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
CID 122219883
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate
CID 138961586
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 138961603
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(4-methoxyphenyl)acetate
CID 138961587
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505
[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
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 138961610
methyl 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834762

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate (CID 148632964) is methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1-c1c(C(O)Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)cc(OC)c3c1OCO3)OCO2.
What is the InChIKey of methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The InChIKey is NINAVAOQLJQTTH-UWVJOHFNSA-N. The full InChI is InChI=1S/C29H23NO12S/c1-35-17-9-15(27(32)37-3)20(24-22(17)38-11-40-24)21-16(10-18(36-2)23-25(21)41-12-39-23)28(33)42-14-6-4-13(5-7-14)8-19-26(31)30-29(34)43-19/h4-10,28,33H,11-12H2,1-3H3,(H,30,31,34)/b19-8-.
What are the key properties of methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate has a molecular weight of 609.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-hydroxymethyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 148632964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).