(5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C27H16BrClN4O4S — CID 18804679

IUPAC(5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=C1/C(=c2\sc3nc(C4COc5ccccc5O4)nn3c2=O)c2cc(Br)ccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H16BrClN4O4S/c28-15-7-10-18-17(11-15)22(25(34)32(18)12-14-5-8-16(29)9-6-14)23-26(35)33-27(38-23)30-24(31-33)21-13-36-19-3-1-2-4-20(19)37-21/h1-11,21H,12-13H2/b23-22-
InChIKeyMZICEXQSXXCMNM-FCQUAONHSA-N
MW607.87 g/mol
LogP4.54
Rot. Bonds3

About (5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18804679) has the molecular formula C27H16BrClN4O4S and a molecular weight of 607.87 g/mol. Its IUPAC name is (5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18804679
Molecular FormulaC27H16BrClN4O4S
Molecular Weight607.87 g/mol
Exact Mass605.98
IUPAC Name(5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=C1/C(=c2\sc3nc(C4COc5ccccc5O4)nn3c2=O)c2cc(Br)ccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H16BrClN4O4S/c28-15-7-10-18-17(11-15)22(25(34)32(18)12-14-5-8-16(29)9-6-14)23-26(35)33-27(38-23)30-24(31-33)21-13-36-19-3-1-2-4-20(19)37-21/h1-11,21H,12-13H2/b23-22-
InChIKeyMZICEXQSXXCMNM-FCQUAONHSA-N
XLogP4.54
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.87
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[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-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18804679) is (5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=C1/C(=c2\sc3nc(C4COc5ccccc5O4)nn3c2=O)c2cc(Br)ccc2N1Cc1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is MZICEXQSXXCMNM-FCQUAONHSA-N. The full InChI is InChI=1S/C27H16BrClN4O4S/c28-15-7-10-18-17(11-15)22(25(34)32(18)12-14-5-8-16(29)9-6-14)23-26(35)33-27(38-23)30-24(31-33)21-13-36-19-3-1-2-4-20(19)37-21/h1-11,21H,12-13H2/b23-22-.
What are the key properties of (5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 607.87 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18804679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).