3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione

C20H21N3O5S — CID 4320444

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=CC=Cc2ccccc2[N+](=O)[O-])C1=O)N1CCCCCC1
InChIInChI=1S/C20H21N3O5S/c24-18(21-12-5-1-2-6-13-21)14-22-19(25)17(29-20(22)26)11-7-9-15-8-3-4-10-16(15)23(27)28/h3-4,7-11H,1-2,5-6,12-14H2
InChIKeySYWZGVSIINSJLF-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.59
Rot. Bonds5

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4320444) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
PubChem CID4320444
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=CC=Cc2ccccc2[N+](=O)[O-])C1=O)N1CCCCCC1
InChIInChI=1S/C20H21N3O5S/c24-18(21-12-5-1-2-6-13-21)14-22-19(25)17(29-20(22)26)11-7-9-15-8-3-4-10-16(15)23(27)28/h3-4,7-11H,1-2,5-6,12-14H2
InChIKeySYWZGVSIINSJLF-UHFFFAOYSA-N
XLogP3.59
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311888
(5Z)-5-[(2-methylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 19256104
(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2257287
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 19256116
(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643496
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16633108
(5Z)-3-(2-methylphenyl)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 18836701
3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846360
(5E)-5-[(3-hydroxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 16627060
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3629008
2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 124643210

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione (CID 4320444) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=CC=Cc2ccccc2[N+](=O)[O-])C1=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SYWZGVSIINSJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-18(21-12-5-1-2-6-13-21)14-22-19(25)17(29-20(22)26)11-7-9-15-8-3-4-10-16(15)23(27)28/h3-4,7-11H,1-2,5-6,12-14H2.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione?
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 415.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4320444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).