2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

C20H21N3O4S — CID 126206534

IUPAC2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCCCC2)C1=O
InChIInChI=1S/C20H21N3O4S/c21-9-12-27-16-8-4-3-7-15(16)13-17-19(25)23(20(26)28-17)14-18(24)22-10-5-1-2-6-11-22/h3-4,7-8,13H,1-2,5-6,10-12,14H2/b17-13-
InChIKeyHWNQJWGBFWODON-LGMDPLHJSA-N
MW399.47 g/mol
LogP3.03
Rot. Bonds5

About 2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 126206534) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
PubChem CID126206534
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCCCC2)C1=O
InChIInChI=1S/C20H21N3O4S/c21-9-12-27-16-8-4-3-7-15(16)13-17-19(25)23(20(26)28-17)14-18(24)22-10-5-1-2-6-11-22/h3-4,7-8,13H,1-2,5-6,10-12,14H2/b17-13-
InChIKeyHWNQJWGBFWODON-LGMDPLHJSA-N
XLogP3.03
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.03
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-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 124643210
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 19256116
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3634463
4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126389232
ethyl 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 6490265
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4573015
(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643190
(5Z)-5-[(2-methylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 19256104
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126205244
2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 4247222
2-[2-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 6524179
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16633108

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 126206534) is 2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is N#CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCCCC2)C1=O.
What is the InChIKey of 2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is HWNQJWGBFWODON-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H21N3O4S/c21-9-12-27-16-8-4-3-7-15(16)13-17-19(25)23(20(26)28-17)14-18(24)22-10-5-1-2-6-11-22/h3-4,7-8,13H,1-2,5-6,10-12,14H2/b17-13-.
What are the key properties of 2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 399.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 126206534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).