5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C21H25BrN2O5S — CID 4551316

IUPAC5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1OC(C)C
InChIInChI=1S/C21H25BrN2O5S/c1-13(2)29-19-15(22)9-14(10-16(19)28-3)11-17-20(26)24(21(27)30-17)12-18(25)23-7-5-4-6-8-23/h9-11,13H,4-8,12H2,1-3H3
InChIKeyBBOCSLFGXKCHJO-UHFFFAOYSA-N
MW497.41 g/mol
LogP4.29
Rot. Bonds6

About 5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 4551316) has the molecular formula C21H25BrN2O5S and a molecular weight of 497.41 g/mol. Its IUPAC name is 5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID4551316
Molecular FormulaC21H25BrN2O5S
Molecular Weight497.41 g/mol
Exact Mass496.07
IUPAC Name5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1OC(C)C
InChIInChI=1S/C21H25BrN2O5S/c1-13(2)29-19-15(22)9-14(10-16(19)28-3)11-17-20(26)24(21(27)30-17)12-18(25)23-7-5-4-6-8-23/h9-11,13H,4-8,12H2,1-3H3
InChIKeyBBOCSLFGXKCHJO-UHFFFAOYSA-N
XLogP4.29
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126139272
(5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126383193
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 1346406
methyl 2-[(5Z)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1235666
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643303
(5Z)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126388007
methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126387084
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6055102
(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126024612
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665693
(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124642822
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126021035

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 4551316) is 5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1OC(C)C.
What is the InChIKey of 5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is BBOCSLFGXKCHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O5S/c1-13(2)29-19-15(22)9-14(10-16(19)28-3)11-17-20(26)24(21(27)30-17)12-18(25)23-7-5-4-6-8-23/h9-11,13H,4-8,12H2,1-3H3.
What are the key properties of 5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 497.41 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4551316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).