[(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H24ClNO6S — CID 126217466

IUPAC[(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(Cl)c1OCC
InChIInChI=1S/C20H24ClNO6S/c1-5-12(4)28-17(23)11-22-19(24)16(29-20(22)25)10-13-8-14(21)18(27-7-3)15(9-13)26-6-2/h8-10,12H,5-7,11H2,1-4H3/b16-10+/t12-/m1/s1
InChIKeyIKALBDVSCCMWHH-HMHNVIDESA-N
MW441.93 g/mol
LogP4.52
Rot. Bonds9

About [(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126217466) has the molecular formula C20H24ClNO6S and a molecular weight of 441.93 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126217466
Molecular FormulaC20H24ClNO6S
Molecular Weight441.93 g/mol
Exact Mass441.10
IUPAC Name[(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(Cl)c1OCC
InChIInChI=1S/C20H24ClNO6S/c1-5-12(4)28-17(23)11-22-19(24)16(29-20(22)25)10-13-8-14(21)18(27-7-3)15(9-13)26-6-2/h8-10,12H,5-7,11H2,1-4H3/b16-10+/t12-/m1/s1
InChIKeyIKALBDVSCCMWHH-HMHNVIDESA-N
XLogP4.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 54.52
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'}

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Related Compounds

[(2S)-butan-2-yl] 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126221243
[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126200545
[(2R)-butan-2-yl] 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126210362
[(2R)-butan-2-yl] 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126363953
[(2S)-butan-2-yl] 2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126208757
[(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214274
[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126211050
2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126145339
[(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126211004
2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126136059
propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126109309
propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642140

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126217466) is [(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(Cl)c1OCC.
What is the InChIKey of [(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is IKALBDVSCCMWHH-HMHNVIDESA-N. The full InChI is InChI=1S/C20H24ClNO6S/c1-5-12(4)28-17(23)11-22-19(24)16(29-20(22)25)10-13-8-14(21)18(27-7-3)15(9-13)26-6-2/h8-10,12H,5-7,11H2,1-4H3/b16-10+/t12-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 441.93 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126217466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).