(3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate

C20H17BrN4O2S — CID 135499540

IUPAC(3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate
SMILESC=CCn1c(-c2ccccc2)cs/c1=N\N=C1/C(=O)Nc2ccc(Br)cc21.O
InChIInChI=1S/C20H15BrN4OS.H2O/c1-2-10-25-17(13-6-4-3-5-7-13)12-27-20(25)24-23-18-15-11-14(21)8-9-16(15)22-19(18)26;/h2-9,11-12H,1,10H2,(H,22,23,26);1H2/b24-20-;
InChIKeyVYDDEVBZAZDIJH-RKEQJQHUSA-N
MW457.35 g/mol
LogP3.60
Rot. Bonds4

About (3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate

(3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate (PubChem CID 135499540) has the molecular formula C20H17BrN4O2S and a molecular weight of 457.35 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate
PubChem CID135499540
Molecular FormulaC20H17BrN4O2S
Molecular Weight457.35 g/mol
Exact Mass456.03
IUPAC Name(3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate
SMILESC=CCn1c(-c2ccccc2)cs/c1=N\N=C1/C(=O)Nc2ccc(Br)cc21.O
InChIInChI=1S/C20H15BrN4OS.H2O/c1-2-10-25-17(13-6-4-3-5-7-13)12-27-20(25)24-23-18-15-11-14(21)8-9-16(15)22-19(18)26;/h2-9,11-12H,1,10H2,(H,22,23,26);1H2/b24-20-;
InChIKeyVYDDEVBZAZDIJH-RKEQJQHUSA-N
XLogP3.60
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate?
The IUPAC name of (3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate (CID 135499540) is (3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate.
What is the SMILES notation for (3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate?
The canonical SMILES for (3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate is C=CCn1c(-c2ccccc2)cs/c1=N\N=C1/C(=O)Nc2ccc(Br)cc21.O.
What is the InChIKey of (3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate?
The InChIKey is VYDDEVBZAZDIJH-RKEQJQHUSA-N. The full InChI is InChI=1S/C20H15BrN4OS.H2O/c1-2-10-25-17(13-6-4-3-5-7-13)12-27-20(25)24-23-18-15-11-14(21)8-9-16(15)22-19(18)26;/h2-9,11-12H,1,10H2,(H,22,23,26);1H2/b24-20-;.
What are the key properties of (3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate?
(3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate has a molecular weight of 457.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one;hydrate is sourced from PubChem (CID 135499540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).