methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C21H20ClNO7S — CID 3889900

IUPACmethyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(=Cc3cc(Cl)c(OC(C)C)c(OC)c3)C2=O)o1
InChIInChI=1S/C21H20ClNO7S/c1-11(2)29-18-14(22)7-12(8-16(18)27-3)9-17-19(24)23(21(26)31-17)10-13-5-6-15(30-13)20(25)28-4/h5-9,11H,10H2,1-4H3
InChIKeyZSFFANISZFNCMB-UHFFFAOYSA-N
MW465.91 g/mol
LogP4.75
Rot. Bonds7

About methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 3889900) has the molecular formula C21H20ClNO7S and a molecular weight of 465.91 g/mol. Its IUPAC name is methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
PubChem CID3889900
Molecular FormulaC21H20ClNO7S
Molecular Weight465.91 g/mol
Exact Mass465.06
IUPAC Namemethyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(=Cc3cc(Cl)c(OC(C)C)c(OC)c3)C2=O)o1
InChIInChI=1S/C21H20ClNO7S/c1-11(2)29-18-14(22)7-12(8-16(18)27-3)9-17-19(24)23(21(26)31-17)10-13-5-6-15(30-13)20(25)28-4/h5-9,11H,10H2,1-4H3
InChIKeyZSFFANISZFNCMB-UHFFFAOYSA-N
XLogP4.75
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 124548799
4-[[2-chloro-6-methoxy-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126389494
methyl 5-[[5-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4587456
methyl 5-[[5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5032967
methyl 5-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4560794
methyl 5-[[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126394367
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126107420
methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126391985
methyl 5-[[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126391705
methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5041303
methyl 5-[[(5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126389719
methyl 5-[[5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3938977

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 3889900) is methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)SC(=Cc3cc(Cl)c(OC(C)C)c(OC)c3)C2=O)o1.
What is the InChIKey of methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The InChIKey is ZSFFANISZFNCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO7S/c1-11(2)29-18-14(22)7-12(8-16(18)27-3)9-17-19(24)23(21(26)31-17)10-13-5-6-15(30-13)20(25)28-4/h5-9,11H,10H2,1-4H3.
What are the key properties of methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 465.91 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3889900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).