(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H18Cl2N2O3S — CID 16633108

IUPAC(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O)N1CCCCCC1
InChIInChI=1S/C18H18Cl2N2O3S/c19-13-7-5-6-12(16(13)20)10-14-17(24)22(18(25)26-14)11-15(23)21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2/b14-10-
InChIKeyAMSULQXXGPJZSS-UVTDQMKNSA-N
MW413.33 g/mol
LogP4.43
Rot. Bonds3

About (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 16633108) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID16633108
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O)N1CCCCCC1
InChIInChI=1S/C18H18Cl2N2O3S/c19-13-7-5-6-12(16(13)20)10-14-17(24)22(18(25)26-14)11-15(23)21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2/b14-10-
InChIKeyAMSULQXXGPJZSS-UVTDQMKNSA-N
XLogP4.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-5-[(2,3-dichlorophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 16633078
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3629008
(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-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 19256116
(5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16627086
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224125
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126215225
(5E)-5-[(3-hydroxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 16627060
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126352001
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4215311
2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 124643210
2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 126206534

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 16633108) is (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O)N1CCCCCC1.
What is the InChIKey of (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AMSULQXXGPJZSS-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c19-13-7-5-6-12(16(13)20)10-14-17(24)22(18(25)26-14)11-15(23)21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2/b14-10-.
What are the key properties of (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 413.33 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 16633108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).