2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid

C20H20Cl2N2O6S — CID 5217215

IUPAC2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid
SMILESO=C(O)COc1c(Cl)cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1Cl
InChIInChI=1S/C20H20Cl2N2O6S/c21-13-7-12(8-14(22)18(13)30-11-17(26)27)9-15-19(28)24(20(29)31-15)10-16(25)23-5-3-1-2-4-6-23/h7-9H,1-6,10-11H2,(H,26,27)
InChIKeyHRTBXIUIRDHEBL-UHFFFAOYSA-N
MW487.36 g/mol
LogP3.90
Rot. Bonds6

About 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid

2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid (PubChem CID 5217215) has the molecular formula C20H20Cl2N2O6S and a molecular weight of 487.36 g/mol. Its IUPAC name is 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid
PubChem CID5217215
Molecular FormulaC20H20Cl2N2O6S
Molecular Weight487.36 g/mol
Exact Mass486.04
IUPAC Name2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid
SMILESO=C(O)COc1c(Cl)cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1Cl
InChIInChI=1S/C20H20Cl2N2O6S/c21-13-7-12(8-14(22)18(13)30-11-17(26)27)9-15-19(28)24(20(29)31-15)10-16(25)23-5-3-1-2-4-6-23/h7-9H,1-6,10-11H2,(H,26,27)
InChIKeyHRTBXIUIRDHEBL-UHFFFAOYSA-N
XLogP3.90
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126381603
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4034880
(5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126374953
(5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126383193
(5Z)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126386683
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
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6055102
methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126387084
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
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5099543
2-[2,6-dibromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6381288

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid?
The IUPAC name of 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) is 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid is O=C(O)COc1c(Cl)cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1Cl.
What is the InChIKey of 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid?
The InChIKey is HRTBXIUIRDHEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O6S/c21-13-7-12(8-14(22)18(13)30-11-17(26)27)9-15-19(28)24(20(29)31-15)10-16(25)23-5-3-1-2-4-6-23/h7-9H,1-6,10-11H2,(H,26,27).
What are the key properties of 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid?
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid has a molecular weight of 487.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid is sourced from PubChem (CID 5217215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).