ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C23H19ClN2O5S — CID 92950148

IUPACethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/C=C\c3ccccc3)C2=O)ccc1Cl
InChIInChI=1S/C23H19ClN2O5S/c1-2-31-22(29)17-13-16(11-12-18(17)24)25-20(27)14-26-21(28)19(32-23(26)30)10-6-9-15-7-4-3-5-8-15/h3-13H,2,14H2,1H3,(H,25,27)/b9-6-,19-10+
InChIKeyRZUHJRLXPXYWBG-IGHDPAQPSA-N
MW470.93 g/mol
LogP4.75
Rot. Bonds7

About ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 92950148) has the molecular formula C23H19ClN2O5S and a molecular weight of 470.93 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
PubChem CID92950148
Molecular FormulaC23H19ClN2O5S
Molecular Weight470.93 g/mol
Exact Mass470.07
IUPAC Nameethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/C=C\c3ccccc3)C2=O)ccc1Cl
InChIInChI=1S/C23H19ClN2O5S/c1-2-31-22(29)17-13-16(11-12-18(17)24)25-20(27)14-26-21(28)19(32-23(26)30)10-6-9-15-7-4-3-5-8-15/h3-13H,2,14H2,1H3,(H,25,27)/b9-6-,19-10+
InChIKeyRZUHJRLXPXYWBG-IGHDPAQPSA-N
XLogP4.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 54.75
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

N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126162672
N-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126339420
4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 4975614
ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126334663
4-[[2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1348255
N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126358040
ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126280466
ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126179160
ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126160859
ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126174454
ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126166793
ethyl 5-[[2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126171942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 92950148) is ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/C=C\c3ccccc3)C2=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The InChIKey is RZUHJRLXPXYWBG-IGHDPAQPSA-N. The full InChI is InChI=1S/C23H19ClN2O5S/c1-2-31-22(29)17-13-16(11-12-18(17)24)25-20(27)14-26-21(28)19(32-23(26)30)10-6-9-15-7-4-3-5-8-15/h3-13H,2,14H2,1H3,(H,25,27)/b9-6-,19-10+.
What are the key properties of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 470.93 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 92950148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).