3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C23H25ClN2O5S — CID 3538026

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(Cl)cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1OCC
InChIInChI=1S/C23H25ClN2O5S/c1-3-11-31-21-17(24)12-16(13-18(21)30-4-2)14-19-22(28)26(23(29)32-19)15-20(27)25-9-7-5-6-8-10-25/h1,12-14H,4-11,15H2,2H3
InChIKeyHQIIMYMBVYAALT-UHFFFAOYSA-N
MW476.98 g/mol
LogP4.19
Rot. Bonds7

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3538026) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3538026
Molecular FormulaC23H25ClN2O5S
Molecular Weight476.98 g/mol
Exact Mass476.12
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(Cl)cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1OCC
InChIInChI=1S/C23H25ClN2O5S/c1-3-11-31-21-17(24)12-16(13-18(21)30-4-2)14-19-22(28)26(23(29)32-19)15-20(27)25-9-7-5-6-8-10-25/h1,12-14H,4-11,15H2,2H3
InChIKeyHQIIMYMBVYAALT-UHFFFAOYSA-N
XLogP4.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 54.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126387552
(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126018185
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6055102
4-[[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126393964
ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 5042220
ethyl 2-[(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2283817
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5022266
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665832
2-[2,6-dichloro-4-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 5210527
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid
CID 5217215
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126205244
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3600007

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 3538026) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C#CCOc1c(Cl)cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1OCC.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HQIIMYMBVYAALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5S/c1-3-11-31-21-17(24)12-16(13-18(21)30-4-2)14-19-22(28)26(23(29)32-19)15-20(27)25-9-7-5-6-8-10-25/h1,12-14H,4-11,15H2,2H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 476.98 g/mol, XLogP of 4.19, 7 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-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3538026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).