methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C18H21NO6S — CID 126107868

IUPACmethyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OC(C)C)C1=O
InChIInChI=1S/C18H21NO6S/c1-10(2)25-15-12(7-6-8-13(15)23-4)9-14-16(20)19(18(22)26-14)11(3)17(21)24-5/h6-11H,1-5H3/b14-9+/t11-/m1/s1
InChIKeyYSBWCDSYCBTPHU-ZECSTPGPSA-N
MW379.43 g/mol
LogP3.08
Rot. Bonds6

About methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126107868) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126107868
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Namemethyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OC(C)C)C1=O
InChIInChI=1S/C18H21NO6S/c1-10(2)25-15-12(7-6-8-13(15)23-4)9-14-16(20)19(18(22)26-14)11(3)17(21)24-5/h6-11H,1-5H3/b14-9+/t11-/m1/s1
InChIKeyYSBWCDSYCBTPHU-ZECSTPGPSA-N
XLogP3.08
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.08
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)-2-[2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126247113
methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1301521
methyl (2R)-2-[(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210462
methyl (2S)-2-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126076856
ethyl 2-[(5Z)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6520334
2-[(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126016675
(2R)-2-[2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126257015
(2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate
CID 7343382
methyl (2S)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 124674993
methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 12064283
5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 1229412
methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 2940450

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126107868) is methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OC(C)C)C1=O.
What is the InChIKey of methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is YSBWCDSYCBTPHU-ZECSTPGPSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-10(2)25-15-12(7-6-8-13(15)23-4)9-14-16(20)19(18(22)26-14)11(3)17(21)24-5/h6-11H,1-5H3/b14-9+/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 379.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126107868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).