propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C16H15Cl2NO5S — CID 124642140

IUPACpropan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Cl
InChIInChI=1S/C16H15Cl2NO5S/c1-8(2)24-13(20)7-19-15(21)12(25-16(19)22)6-9-4-10(17)14(23-3)11(18)5-9/h4-6,8H,7H2,1-3H3/b12-6+
InChIKeyRHFOALZOTOWIKP-WUXMJOGZSA-N
MW404.27 g/mol
LogP3.99
Rot. Bonds5

About propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124642140) has the molecular formula C16H15Cl2NO5S and a molecular weight of 404.27 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID124642140
Molecular FormulaC16H15Cl2NO5S
Molecular Weight404.27 g/mol
Exact Mass403.00
IUPAC Namepropan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Cl
InChIInChI=1S/C16H15Cl2NO5S/c1-8(2)24-13(20)7-19-15(21)12(25-16(19)22)6-9-4-10(17)14(23-3)11(18)5-9/h4-6,8H,7H2,1-3H3/b12-6+
InChIKeyRHFOALZOTOWIKP-WUXMJOGZSA-N
XLogP3.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126103781
propan-2-yl 2-[(5E)-5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642678
propan-2-yl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642153
propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126101931
propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126104821
propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126115156
propan-2-yl 2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126104062
tert-butyl 2-[5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 73360786
propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641859
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126217466
propan-2-yl 2-[5-[(3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4038084
propan-2-yl 2-[(5E)-5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642479

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124642140) is propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Cl.
What is the InChIKey of propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is RHFOALZOTOWIKP-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H15Cl2NO5S/c1-8(2)24-13(20)7-19-15(21)12(25-16(19)22)6-9-4-10(17)14(23-3)11(18)5-9/h4-6,8H,7H2,1-3H3/b12-6+.
What are the key properties of propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 404.27 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124642140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).