N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

C27H21N3O4S — CID 137131131

IUPACN-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
SMILESCCOc1cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C27H21N3O4S/c1-2-33-23-14-18(12-13-22(23)34-17-21-11-7-6-10-20(21)16-28)15-24-26(32)30-27(35-24)29-25(31)19-8-4-3-5-9-19/h3-15H,2,17H2,1H3,(H,29,30,31,32)/b24-15-
InChIKeyXVZMGBHVDPVSTB-IWIPYMOSSA-N
MW483.55 g/mol
LogP4.94
Rot. Bonds7

About N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137131131) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
PubChem CID137131131
Molecular FormulaC27H21N3O4S
Molecular Weight483.55 g/mol
Exact Mass483.13
IUPAC NameN-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
SMILESCCOc1cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C27H21N3O4S/c1-2-33-23-14-18(12-13-22(23)34-17-21-11-7-6-10-20(21)16-28)15-24-26(32)30-27(35-24)29-25(31)19-8-4-3-5-9-19/h3-15H,2,17H2,1H3,(H,29,30,31,32)/b24-15-
InChIKeyXVZMGBHVDPVSTB-IWIPYMOSSA-N
XLogP4.94
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126720
N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131129
N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126774
N-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137124662
2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 137020948
ethyl 2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 137131088
N-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124440
3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 18774056
methyl 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642327
2-[[2-methoxy-4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126107334
methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4765278
N-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124558

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The IUPAC name of N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (CID 137131131) is N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.
What is the SMILES notation for N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The canonical SMILES for N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is CCOc1cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)ccc1OCc1ccccc1C#N.
What is the InChIKey of N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The InChIKey is XVZMGBHVDPVSTB-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H21N3O4S/c1-2-33-23-14-18(12-13-22(23)34-17-21-11-7-6-10-20(21)16-28)15-24-26(32)30-27(35-24)29-25(31)19-8-4-3-5-9-19/h3-15H,2,17H2,1H3,(H,29,30,31,32)/b24-15-.
What are the key properties of N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 483.55 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137131131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).