2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C26H14BrClN4O3S — CID 4500831

IUPAC2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=C1C(=c2sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2cc(Br)ccc2N1Cc1ccccc1Cl
InChIInChI=1S/C26H14BrClN4O3S/c27-16-10-11-19-17(12-16)20(24(34)31(19)13-15-8-4-5-9-18(15)28)22-25(35)32-26(36-22)29-23(33)21(30-32)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyNKUVASUELSZEDH-UHFFFAOYSA-N
MW577.85 g/mol
LogP4.06
Rot. Bonds3

About 2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 4500831) has the molecular formula C26H14BrClN4O3S and a molecular weight of 577.85 g/mol. Its IUPAC name is 2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID4500831
Molecular FormulaC26H14BrClN4O3S
Molecular Weight577.85 g/mol
Exact Mass575.97
IUPAC Name2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=C1C(=c2sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2cc(Br)ccc2N1Cc1ccccc1Cl
InChIInChI=1S/C26H14BrClN4O3S/c27-16-10-11-19-17(12-16)20(24(34)31(19)13-15-8-4-5-9-18(15)28)22-25(35)32-26(36-22)29-23(33)21(30-32)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyNKUVASUELSZEDH-UHFFFAOYSA-N
XLogP4.06
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.85
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 4500831) is 2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is O=C1C(=c2sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2cc(Br)ccc2N1Cc1ccccc1Cl.
What is the InChIKey of 2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is NKUVASUELSZEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14BrClN4O3S/c27-16-10-11-19-17(12-16)20(24(34)31(19)13-15-8-4-5-9-18(15)28)22-25(35)32-26(36-22)29-23(33)21(30-32)14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 577.85 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 4500831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).