tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C18H20ClNO6S — CID 73360786

IUPACtert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOc1cc(C=C2SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc(Cl)c1OC
InChIInChI=1S/C18H20ClNO6S/c1-18(2,3)26-14(21)9-20-16(22)13(27-17(20)23)8-10-6-11(19)15(25-5)12(7-10)24-4/h6-8H,9H2,1-5H3
InChIKeyIVHNARLRMBSMDT-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 73360786) has the molecular formula C18H20ClNO6S and a molecular weight of 413.88 g/mol. Its IUPAC name is tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID73360786
Molecular FormulaC18H20ClNO6S
Molecular Weight413.88 g/mol
Exact Mass413.07
IUPAC Nametert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOc1cc(C=C2SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc(Cl)c1OC
InChIInChI=1S/C18H20ClNO6S/c1-18(2,3)26-14(21)9-20-16(22)13(27-17(20)23)8-10-6-11(19)15(25-5)12(7-10)24-4/h6-8H,9H2,1-5H3
InChIKeyIVHNARLRMBSMDT-UHFFFAOYSA-N
XLogP3.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate 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

tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 5115059
tert-butyl 2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490508
tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3918562
tert-butyl 2-[5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3470945
tert-butyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 17046918
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665733
ethyl 2-[(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2283817
propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642140
tert-butyl 2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4983099
2-[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2280131
2-[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126187175
tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 17046969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 73360786) is tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COc1cc(C=C2SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc(Cl)c1OC.
What is the InChIKey of tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is IVHNARLRMBSMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO6S/c1-18(2,3)26-14(21)9-20-16(22)13(27-17(20)23)8-10-6-11(19)15(25-5)12(7-10)24-4/h6-8H,9H2,1-5H3.
What are the key properties of tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 413.88 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 73360786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).