2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide

C28H18ClN5O4S — CID 4500338

IUPAC2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CN1C(=O)C(=c2sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21)Nc1cccc(Cl)c1
InChIInChI=1S/C28H18ClN5O4S/c29-17-9-6-10-18(14-17)30-22(35)15-33-21-12-5-4-11-19(21)23(26(33)37)24-27(38)34-28(39-24)31-25(36)20(32-34)13-16-7-2-1-3-8-16/h1-12,14H,13,15H2,(H,30,35)
InChIKeyUTXOZFCMPAQTTB-UHFFFAOYSA-N
MW556.00 g/mol
LogP2.66
Rot. Bonds5

About 2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide

2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 4500338) has the molecular formula C28H18ClN5O4S and a molecular weight of 556.00 g/mol. Its IUPAC name is 2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide
PubChem CID4500338
Molecular FormulaC28H18ClN5O4S
Molecular Weight556.00 g/mol
Exact Mass555.08
IUPAC Name2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CN1C(=O)C(=c2sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21)Nc1cccc(Cl)c1
InChIInChI=1S/C28H18ClN5O4S/c29-17-9-6-10-18(14-17)30-22(35)15-33-21-12-5-4-11-19(21)23(26(33)37)24-27(38)34-28(39-24)31-25(36)20(32-34)13-16-7-2-1-3-8-16/h1-12,14H,13,15H2,(H,30,35)
InChIKeyUTXOZFCMPAQTTB-UHFFFAOYSA-N
XLogP2.66
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.00
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(4-fluorophenyl)acetamide
CID 4500124
[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
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-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid
CID 6527966
[2-[(5Z)-6-oxo-5-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 18804638
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
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
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
2-[(5Z)-5-[1-[2-(3-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 6034637
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3-chlorophenyl)acetamide
CID 7819933
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
2-[3-(2-naphthalen-1-yl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)-2-oxoindol-1-yl]acetate
CID 4081695

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide (CID 4500338) is 2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide is O=C(CN1C(=O)C(=c2sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is UTXOZFCMPAQTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN5O4S/c29-17-9-6-10-18(14-17)30-22(35)15-33-21-12-5-4-11-19(21)23(26(33)37)24-27(38)34-28(39-24)31-25(36)20(32-34)13-16-7-2-1-3-8-16/h1-12,14H,13,15H2,(H,30,35).
What are the key properties of 2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide?
2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 556.00 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 4500338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).