ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate

C29H20ClN5O5S — CID 18804459

IUPACethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=c3\sc4nc(-c5ccc(Cl)cc5)nn4c3=O)c3ccccc32)cc1
InChIInChI=1S/C29H20ClN5O5S/c1-2-40-28(39)17-9-13-19(14-10-17)31-22(36)15-34-21-6-4-3-5-20(21)23(26(34)37)24-27(38)35-29(41-24)32-25(33-35)16-7-11-18(30)12-8-16/h3-14H,2,15H2,1H3,(H,31,36)/b24-23-
InChIKeyOHXKDBHZNABUHX-VHXPQNKSSA-N
MW586.03 g/mol
LogP3.55
Rot. Bonds6

About ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate (PubChem CID 18804459) has the molecular formula C29H20ClN5O5S and a molecular weight of 586.03 g/mol. Its IUPAC name is ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
PubChem CID18804459
Molecular FormulaC29H20ClN5O5S
Molecular Weight586.03 g/mol
Exact Mass585.09
IUPAC Nameethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=c3\sc4nc(-c5ccc(Cl)cc5)nn4c3=O)c3ccccc32)cc1
InChIInChI=1S/C29H20ClN5O5S/c1-2-40-28(39)17-9-13-19(14-10-17)31-22(36)15-34-21-6-4-3-5-20(21)23(26(34)37)24-27(38)35-29(41-24)32-25(33-35)16-7-11-18(30)12-8-16/h3-14H,2,15H2,1H3,(H,31,36)/b24-23-
InChIKeyOHXKDBHZNABUHX-VHXPQNKSSA-N
XLogP3.55
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.03
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[(3Z)-3-[2-(4-methoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]-N-(4-methylphenyl)acetamide
CID 18804371
ethyl 4-[[2-[(3Z)-3-[2-(3-methyl-1-benzofuran-2-yl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 18804694
N-(4-methylphenyl)-2-[(3Z)-2-oxo-3-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)indol-1-yl]acetamide
CID 18804560
2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 18804447
[2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 18804635
2-[(3Z)-3-[2-(4-methoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 18804362
2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide
CID 5008558
(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430945
2-[(3Z)-2-oxo-3-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)indol-1-yl]acetamide
CID 18804548
(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804279
2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3427056
ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 3698270

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate (CID 18804459) is ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=c3\sc4nc(-c5ccc(Cl)cc5)nn4c3=O)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate?
The InChIKey is OHXKDBHZNABUHX-VHXPQNKSSA-N. The full InChI is InChI=1S/C29H20ClN5O5S/c1-2-40-28(39)17-9-13-19(14-10-17)31-22(36)15-34-21-6-4-3-5-20(21)23(26(34)37)24-27(38)35-29(41-24)32-25(33-35)16-7-11-18(30)12-8-16/h3-14H,2,15H2,1H3,(H,31,36)/b24-23-.
What are the key properties of ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate has a molecular weight of 586.03 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18804459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).