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

C28H18FN5O4S — CID 4500124

IUPAC2-[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
SMILESO=C(CN1C(=O)C(=c2sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C28H18FN5O4S/c29-17-10-12-18(13-11-17)30-22(35)15-33-21-9-5-4-8-19(21)23(26(33)37)24-27(38)34-28(39-24)31-25(36)20(32-34)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,30,35)
InChIKeyFQTPAXQOLHPWFI-UHFFFAOYSA-N
MW539.55 g/mol
LogP2.14
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-(4-fluorophenyl)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-(4-fluorophenyl)acetamide (PubChem CID 4500124) has the molecular formula C28H18FN5O4S and a molecular weight of 539.55 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-(4-fluorophenyl)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-(4-fluorophenyl)acetamide
PubChem CID4500124
Molecular FormulaC28H18FN5O4S
Molecular Weight539.55 g/mol
Exact Mass539.11
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-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)C(=c2sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C28H18FN5O4S/c29-17-10-12-18(13-11-17)30-22(35)15-33-21-9-5-4-8-19(21)23(26(33)37)24-27(38)34-28(39-24)31-25(36)20(32-34)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,30,35)
InChIKeyFQTPAXQOLHPWFI-UHFFFAOYSA-N
XLogP2.14
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 52.14
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-(4-fluorophenyl)acetamide with MolForge

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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-(4-fluorophenyl)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-(4-fluorophenyl)acetamide (CID 4500124) 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-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)acetamide is O=C(CN1C(=O)C(=c2sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21)Nc1ccc(F)cc1.
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-(4-fluorophenyl)acetamide?
The InChIKey is FQTPAXQOLHPWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FN5O4S/c29-17-10-12-18(13-11-17)30-22(35)15-33-21-9-5-4-8-19(21)23(26(33)37)24-27(38)34-28(39-24)31-25(36)20(32-34)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(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-(4-fluorophenyl)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-(4-fluorophenyl)acetamide has a molecular weight of 539.55 g/mol, XLogP of 2.14, 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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4500124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).