(3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one

C16H11FN4OS — CID 137248443

IUPAC(3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one
SMILESCn1/c(=N\N=C2/C(=O)Nc3ccc(F)cc32)sc2ccccc21
InChIInChI=1S/C16H11FN4OS/c1-21-12-4-2-3-5-13(12)23-16(21)20-19-14-10-8-9(17)6-7-11(10)18-15(14)22/h2-8H,1H3,(H,18,19,22)/b20-16+
InChIKeyGIWRFYWNACZRKG-CAPFRKAQSA-N
MW326.36 g/mol
LogP2.64
Rot. Bonds1

About (3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one

(3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one (PubChem CID 137248443) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is (3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one
PubChem CID137248443
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name(3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one
SMILESCn1/c(=N\N=C2/C(=O)Nc3ccc(F)cc32)sc2ccccc21
InChIInChI=1S/C16H11FN4OS/c1-21-12-4-2-3-5-13(12)23-16(21)20-19-14-10-8-9(17)6-7-11(10)18-15(14)22/h2-8H,1H3,(H,18,19,22)/b20-16+
InChIKeyGIWRFYWNACZRKG-CAPFRKAQSA-N
XLogP2.64
TPSA58.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one (CID 137248443) is (3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one is Cn1/c(=N\N=C2/C(=O)Nc3ccc(F)cc32)sc2ccccc21.
What is the InChIKey of (3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one?
The InChIKey is GIWRFYWNACZRKG-CAPFRKAQSA-N. The full InChI is InChI=1S/C16H11FN4OS/c1-21-12-4-2-3-5-13(12)23-16(21)20-19-14-10-8-9(17)6-7-11(10)18-15(14)22/h2-8H,1H3,(H,18,19,22)/b20-16+.
What are the key properties of (3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one?
(3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one has a molecular weight of 326.36 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one is sourced from PubChem (CID 137248443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).