ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C36H38ClN3O8S2 — CID 84583207

IUPACethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=c3/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)Nc4cc(S(=O)(=O)N5CCCCC5)ccc4Cl)c3=O)o2)cc1
InChIInChI=1S/C36H38ClN3O8S2/c1-5-47-35(44)24-11-9-23(10-12-24)29-16-13-25(48-29)19-30-34(43)40(33(49-30)21-31(41)36(2,3)4)22-32(42)38-28-20-26(14-15-27(28)37)50(45,46)39-17-7-6-8-18-39/h9-16,19-21H,5-8,17-18,22H2,1-4H3,(H,38,42)/b30-19+,33-21-
InChIKeyNJGRPZMMLPPTPQ-KLXHTOEWSA-N
MW740.30 g/mol
LogP5.04
Rot. Bonds10

About ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 84583207) has the molecular formula C36H38ClN3O8S2 and a molecular weight of 740.30 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID84583207
Molecular FormulaC36H38ClN3O8S2
Molecular Weight740.30 g/mol
Exact Mass739.18
IUPAC Nameethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=c3/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)Nc4cc(S(=O)(=O)N5CCCCC5)ccc4Cl)c3=O)o2)cc1
InChIInChI=1S/C36H38ClN3O8S2/c1-5-47-35(44)24-11-9-23(10-12-24)29-16-13-25(48-29)19-30-34(43)40(33(49-30)21-31(41)36(2,3)4)22-32(42)38-28-20-26(14-15-27(28)37)50(45,46)39-17-7-6-8-18-39/h9-16,19-21H,5-8,17-18,22H2,1-4H3,(H,38,42)/b30-19+,33-21-
InChIKeyNJGRPZMMLPPTPQ-KLXHTOEWSA-N
XLogP5.04
TPSA144.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.30
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[5-[[3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 4012884
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801067
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
CID 17409340
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]amino]benzoate
CID 24614979
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3312619
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522311

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 84583207) is ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=c3/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)Nc4cc(S(=O)(=O)N5CCCCC5)ccc4Cl)c3=O)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is NJGRPZMMLPPTPQ-KLXHTOEWSA-N. The full InChI is InChI=1S/C36H38ClN3O8S2/c1-5-47-35(44)24-11-9-23(10-12-24)29-16-13-25(48-29)19-30-34(43)40(33(49-30)21-31(41)36(2,3)4)22-32(42)38-28-20-26(14-15-27(28)37)50(45,46)39-17-7-6-8-18-39/h9-16,19-21H,5-8,17-18,22H2,1-4H3,(H,38,42)/b30-19+,33-21-.
What are the key properties of ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 740.30 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-[(2Z)-3-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 84583207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).