2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C29H34N4O8S — CID 56959797

IUPAC2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2cccc(Oc3ncnc(OC4CCN(C(=O)O)C(C(C)(C)C)C4)c3C)c2)C1=O
InChIInChI=1S/C29H34N4O8S/c1-6-39-23(34)15-33-26(35)21(42-28(33)38)13-18-8-7-9-19(12-18)40-24-17(2)25(31-16-30-24)41-20-10-11-32(27(36)37)22(14-20)29(3,4)5/h7-9,12-13,16,20,22H,6,10-11,14-15H2,1-5H3,(H,36,37)/b21-13-
InChIKeyYPBSONZAYGRLOU-BKUYFWCQSA-N
MW598.68 g/mol
LogP5.11
Rot. Bonds8

About 2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid

2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 56959797) has the molecular formula C29H34N4O8S and a molecular weight of 598.68 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID56959797
Molecular FormulaC29H34N4O8S
Molecular Weight598.68 g/mol
Exact Mass598.21
IUPAC Name2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2cccc(Oc3ncnc(OC4CCN(C(=O)O)C(C(C)(C)C)C4)c3C)c2)C1=O
InChIInChI=1S/C29H34N4O8S/c1-6-39-23(34)15-33-26(35)21(42-28(33)38)13-18-8-7-9-19(12-18)40-24-17(2)25(31-16-30-24)41-20-10-11-32(27(36)37)22(14-20)29(3,4)5/h7-9,12-13,16,20,22H,6,10-11,14-15H2,1-5H3,(H,36,37)/b21-13-
InChIKeyYPBSONZAYGRLOU-BKUYFWCQSA-N
XLogP5.11
TPSA148.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

tert-butyl 4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 87223817
2-tert-butyl-4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 118249771
5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione
CID 87223727
4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123232126
ethyl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641608
ethyl 2-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285211
butyl 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209347
tert-butyl 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490521
(5Z)-5-[[3-[5-ethyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 56961223
(5E)-5-[[3-[6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87223676
2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 16627113
[(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126206631

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 56959797) is 2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is CCOC(=O)CN1C(=O)S/C(=C\c2cccc(Oc3ncnc(OC4CCN(C(=O)O)C(C(C)(C)C)C4)c3C)c2)C1=O.
What is the InChIKey of 2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is YPBSONZAYGRLOU-BKUYFWCQSA-N. The full InChI is InChI=1S/C29H34N4O8S/c1-6-39-23(34)15-33-26(35)21(42-28(33)38)13-18-8-7-9-19(12-18)40-24-17(2)25(31-16-30-24)41-20-10-11-32(27(36)37)22(14-20)29(3,4)5/h7-9,12-13,16,20,22H,6,10-11,14-15H2,1-5H3,(H,36,37)/b21-13-.
What are the key properties of 2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 598.68 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 56959797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).