(3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one

C24H15Br2N3O2S — CID 87889913

IUPAC(3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(-c3csc(Nc4ccccc4)n3)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C24H15Br2N3O2S/c25-18-9-13(10-19(26)22(18)30)8-17-16-11-14(6-7-20(16)28-23(17)31)21-12-32-24(29-21)27-15-4-2-1-3-5-15/h1-12,30H,(H,27,29)(H,28,31)/b17-8-
InChIKeyZXMBNRIKXMOJRV-IUXPMGMMSA-N
MW569.28 g/mol
LogP7.28
Rot. Bonds4

About (3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one

(3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 87889913) has the molecular formula C24H15Br2N3O2S and a molecular weight of 569.28 g/mol. Its IUPAC name is (3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one
PubChem CID87889913
Molecular FormulaC24H15Br2N3O2S
Molecular Weight569.28 g/mol
Exact Mass566.93
IUPAC Name(3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(-c3csc(Nc4ccccc4)n3)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C24H15Br2N3O2S/c25-18-9-13(10-19(26)22(18)30)8-17-16-11-14(6-7-20(16)28-23(17)31)21-12-32-24(29-21)27-15-4-2-1-3-5-15/h1-12,30H,(H,27,29)(H,28,31)/b17-8-
InChIKeyZXMBNRIKXMOJRV-IUXPMGMMSA-N
XLogP7.28
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.28
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one (CID 87889913) is (3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one is O=C1Nc2ccc(-c3csc(Nc4ccccc4)n3)cc2/C1=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is ZXMBNRIKXMOJRV-IUXPMGMMSA-N. The full InChI is InChI=1S/C24H15Br2N3O2S/c25-18-9-13(10-19(26)22(18)30)8-17-16-11-14(6-7-20(16)28-23(17)31)21-12-32-24(29-21)27-15-4-2-1-3-5-15/h1-12,30H,(H,27,29)(H,28,31)/b17-8-.
What are the key properties of (3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 569.28 g/mol, XLogP of 7.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 87889913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).