2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C36H38N2O7S — CID 85338401

IUPAC2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN(C(=O)C(Oc1cc(C=C2SC(=O)N(CC(=O)O)C2=O)ccc1OCCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C36H38N2O7S/c1-2-37(28-16-10-5-11-17-28)35(42)33(27-14-8-4-9-15-27)45-30-22-26(23-31-34(41)38(24-32(39)40)36(43)46-31)18-19-29(30)44-21-20-25-12-6-3-7-13-25/h3-4,6-9,12-15,18-19,22-23,28,33H,2,5,10-11,16-17,20-21,24H2,1H3,(H,39,40)
InChIKeyKEZAYYCWTBKSCV-UHFFFAOYSA-N
MW642.77 g/mol
LogP6.73
Rot. Bonds13

About 2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 85338401) has the molecular formula C36H38N2O7S and a molecular weight of 642.77 g/mol. Its IUPAC name is 2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID85338401
Molecular FormulaC36H38N2O7S
Molecular Weight642.77 g/mol
Exact Mass642.24
IUPAC Name2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN(C(=O)C(Oc1cc(C=C2SC(=O)N(CC(=O)O)C2=O)ccc1OCCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C36H38N2O7S/c1-2-37(28-16-10-5-11-17-28)35(42)33(27-14-8-4-9-15-27)45-30-22-26(23-31-34(41)38(24-32(39)40)36(43)46-31)18-19-29(30)44-21-20-25-12-6-3-7-13-25/h3-4,6-9,12-15,18-19,22-23,28,33H,2,5,10-11,16-17,20-21,24H2,1H3,(H,39,40)
InChIKeyKEZAYYCWTBKSCV-UHFFFAOYSA-N
XLogP6.73
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 56.73
H-Bond Donors ≤ 51
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

2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6479777
2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 85333209
[(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
CID 58205937
(5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89363373
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4279913
2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4004984
methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126013646
5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3378349
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126216294
methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126013596
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126014634

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 85338401) is 2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is CCN(C(=O)C(Oc1cc(C=C2SC(=O)N(CC(=O)O)C2=O)ccc1OCCc1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of 2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is KEZAYYCWTBKSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O7S/c1-2-37(28-16-10-5-11-17-28)35(42)33(27-14-8-4-9-15-27)45-30-22-26(23-31-34(41)38(24-32(39)40)36(43)46-31)18-19-29(30)44-21-20-25-12-6-3-7-13-25/h3-4,6-9,12-15,18-19,22-23,28,33H,2,5,10-11,16-17,20-21,24H2,1H3,(H,39,40).
What are the key properties of 2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 642.77 g/mol, XLogP of 6.73, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 85338401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).