methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate

C19H13Cl2NO6S — CID 74019927

IUPACmethyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(C=C2SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1O
InChIInChI=1S/C19H13Cl2NO6S/c1-28-18(26)16-13(23)4-9(5-14(16)24)6-15-17(25)22(19(27)29-15)8-10-2-3-11(20)7-12(10)21/h2-7,23-24H,8H2,1H3
InChIKeySCGGYQCAQXBACO-UHFFFAOYSA-N
MW454.29 g/mol
LogP4.43
Rot. Bonds4

About methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate

methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate (PubChem CID 74019927) has the molecular formula C19H13Cl2NO6S and a molecular weight of 454.29 g/mol. Its IUPAC name is methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate
PubChem CID74019927
Molecular FormulaC19H13Cl2NO6S
Molecular Weight454.29 g/mol
Exact Mass452.98
IUPAC Namemethyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(C=C2SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1O
InChIInChI=1S/C19H13Cl2NO6S/c1-28-18(26)16-13(23)4-9(5-14(16)24)6-15-17(25)22(19(27)29-15)8-10-2-3-11(20)7-12(10)21/h2-7,23-24H,8H2,1H3
InChIKeySCGGYQCAQXBACO-UHFFFAOYSA-N
XLogP4.43
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124664489
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232307
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664513
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664601
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664708
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1346735
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3579953
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773242
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664636
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
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6017837
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate?
The IUPAC name of methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate (CID 74019927) is methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate.
What is the SMILES notation for methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate?
The canonical SMILES for methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate is COC(=O)c1c(O)cc(C=C2SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1O.
What is the InChIKey of methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate?
The InChIKey is SCGGYQCAQXBACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO6S/c1-28-18(26)16-13(23)4-9(5-14(16)24)6-15-17(25)22(19(27)29-15)8-10-2-3-11(20)7-12(10)21/h2-7,23-24H,8H2,1H3.
What are the key properties of methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate?
methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate has a molecular weight of 454.29 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dihydroxybenzoate is sourced from PubChem (CID 74019927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).