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

C18H20BrNO6S — CID 1301521

IUPACmethyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C1=O
InChIInChI=1S/C18H20BrNO6S/c1-9(2)26-15-12(19)6-11(7-13(15)24-4)8-14-16(21)20(18(23)27-14)10(3)17(22)25-5/h6-10H,1-5H3/b14-8+/t10-/m1/s1
InChIKeyJGXLAFDBANVXKG-WWNSAXIVSA-N
MW458.33 g/mol
LogP3.84
Rot. Bonds6

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

methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 1301521) has the molecular formula C18H20BrNO6S and a molecular weight of 458.33 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID1301521
Molecular FormulaC18H20BrNO6S
Molecular Weight458.33 g/mol
Exact Mass457.02
IUPAC Namemethyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C1=O
InChIInChI=1S/C18H20BrNO6S/c1-9(2)26-15-12(19)6-11(7-13(15)24-4)8-14-16(21)20(18(23)27-14)10(3)17(22)25-5/h6-10H,1-5H3/b14-8+/t10-/m1/s1
InChIKeyJGXLAFDBANVXKG-WWNSAXIVSA-N
XLogP3.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 53.84
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

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
(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126018414
methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075042
methyl (2S)-2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126097680
methyl (2R)-2-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210458
ethyl (2R)-2-[(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209637
methyl (2R)-2-[(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126079962
methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126104775
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
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126016700
2-[2-bromo-6-ethoxy-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126079807

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of 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) is methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-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-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C1=O.
What is the InChIKey of methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is JGXLAFDBANVXKG-WWNSAXIVSA-N. The full InChI is InChI=1S/C18H20BrNO6S/c1-9(2)26-15-12(19)6-11(7-13(15)24-4)8-14-16(21)20(18(23)27-14)10(3)17(22)25-5/h6-10H,1-5H3/b14-8+/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 458.33 g/mol, XLogP of 3.84, 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-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 1301521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).