propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C22H17Cl3N2O5S — CID 126172305

IUPACpropyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)ccc1Cl
InChIInChI=1S/C22H17Cl3N2O5S/c1-2-8-32-21(30)14-9-12(6-7-17(14)25)26-19(28)11-27-20(29)18(33-22(27)31)10-13-15(23)4-3-5-16(13)24/h3-7,9-10H,2,8,11H2,1H3,(H,26,28)/b18-10+
InChIKeyCCWKEQZTKKLYKS-VCHYOVAHSA-N
MW527.81 g/mol
LogP5.89
Rot. Bonds7

About propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126172305) has the molecular formula C22H17Cl3N2O5S and a molecular weight of 527.81 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
PubChem CID126172305
Molecular FormulaC22H17Cl3N2O5S
Molecular Weight527.81 g/mol
Exact Mass525.99
IUPAC Namepropyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)ccc1Cl
InChIInChI=1S/C22H17Cl3N2O5S/c1-2-8-32-21(30)14-9-12(6-7-17(14)25)26-19(28)11-27-20(29)18(33-22(27)31)10-13-15(23)4-3-5-16(13)24/h3-7,9-10H,2,8,11H2,1H3,(H,26,28)/b18-10+
InChIKeyCCWKEQZTKKLYKS-VCHYOVAHSA-N
XLogP5.89
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.81
LogP ≤ 55.89
H-Bond Donors ≤ 51
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

propyl 2-chloro-5-[[2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126175257
propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126163583
propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126334085
butyl 2-chloro-5-[[2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126168553
butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126171250
propyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126160625
propyl 2-chloro-5-[[2-[(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126157747
propyl 2-chloro-5-[[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126176442
propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126161376
propyl 5-[[2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126272921
butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126163312
propyl 5-[[2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126164333

Frequently Asked Questions

What is the IUPAC name of propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126172305) is propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)ccc1Cl.
What is the InChIKey of propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The InChIKey is CCWKEQZTKKLYKS-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H17Cl3N2O5S/c1-2-8-32-21(30)14-9-12(6-7-17(14)25)26-19(28)11-27-20(29)18(33-22(27)31)10-13-15(23)4-3-5-16(13)24/h3-7,9-10H,2,8,11H2,1H3,(H,26,28)/b18-10+.
What are the key properties of propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 527.81 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126172305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).