(5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C25H12BrCl2FN4O2S — CID 18804627

IUPAC(5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=C1/C(=c2\sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)c2cc(Br)ccc2N1Cc1ccccc1F
InChIInChI=1S/C25H12BrCl2FN4O2S/c26-13-5-8-19-16(9-13)20(23(34)32(19)11-12-3-1-2-4-18(12)29)21-24(35)33-25(36-21)30-22(31-33)15-7-6-14(27)10-17(15)28/h1-10H,11H2/b21-20-
InChIKeyXEGXMNCQASOUJX-MRCUWXFGSA-N
MW602.27 g/mol
LogP5.49
Rot. Bonds3

About (5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18804627) has the molecular formula C25H12BrCl2FN4O2S and a molecular weight of 602.27 g/mol. Its IUPAC name is (5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18804627
Molecular FormulaC25H12BrCl2FN4O2S
Molecular Weight602.27 g/mol
Exact Mass599.92
IUPAC Name(5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=C1/C(=c2\sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)c2cc(Br)ccc2N1Cc1ccccc1F
InChIInChI=1S/C25H12BrCl2FN4O2S/c26-13-5-8-19-16(9-13)20(23(34)32(19)11-12-3-1-2-4-18(12)29)21-24(35)33-25(36-21)30-22(31-33)15-7-6-14(27)10-17(15)28/h1-10H,11H2/b21-20-
InChIKeyXEGXMNCQASOUJX-MRCUWXFGSA-N
XLogP5.49
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.27
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18804627) is (5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=C1/C(=c2\sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)c2cc(Br)ccc2N1Cc1ccccc1F.
What is the InChIKey of (5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is XEGXMNCQASOUJX-MRCUWXFGSA-N. The full InChI is InChI=1S/C25H12BrCl2FN4O2S/c26-13-5-8-19-16(9-13)20(23(34)32(19)11-12-3-1-2-4-18(12)29)21-24(35)33-25(36-21)30-22(31-33)15-7-6-14(27)10-17(15)28/h1-10H,11H2/b21-20-.
What are the key properties of (5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 602.27 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18804627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).