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

C27H16BrFN4O3S — CID 18804757

IUPAC(2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=C1/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2cc(Br)ccc2N1Cc1ccc(F)cc1
InChIInChI=1S/C27H16BrFN4O3S/c28-17-8-11-21-19(13-17)22(25(35)32(21)14-16-6-9-18(29)10-7-16)23-26(36)33-27(37-23)30-24(34)20(31-33)12-15-4-2-1-3-5-15/h1-11,13H,12,14H2/b23-22-
InChIKeyXYXWLIXKGJQWNN-FCQUAONHSA-N
MW575.42 g/mol
LogP3.47
Rot. Bonds4

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

(2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 18804757) has the molecular formula C27H16BrFN4O3S and a molecular weight of 575.42 g/mol. Its IUPAC name is (2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID18804757
Molecular FormulaC27H16BrFN4O3S
Molecular Weight575.42 g/mol
Exact Mass574.01
IUPAC Name(2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=C1/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2cc(Br)ccc2N1Cc1ccc(F)cc1
InChIInChI=1S/C27H16BrFN4O3S/c28-17-8-11-21-19(13-17)22(25(35)32(21)14-16-6-9-18(29)10-7-16)23-26(36)33-27(37-23)30-24(34)20(31-33)12-15-4-2-1-3-5-15/h1-11,13H,12,14H2/b23-22-
InChIKeyXYXWLIXKGJQWNN-FCQUAONHSA-N
XLogP3.47
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 18804757) is (2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is O=C1/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2cc(Br)ccc2N1Cc1ccc(F)cc1.
What is the InChIKey of (2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is XYXWLIXKGJQWNN-FCQUAONHSA-N. The full InChI is InChI=1S/C27H16BrFN4O3S/c28-17-8-11-21-19(13-17)22(25(35)32(21)14-16-6-9-18(29)10-7-16)23-26(36)33-27(37-23)30-24(34)20(31-33)12-15-4-2-1-3-5-15/h1-11,13H,12,14H2/b23-22-.
What are the key properties of (2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 575.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 18804757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).