(2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C18H12FN5O4S — CID 135491404

IUPAC(2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H12FN5O4S/c1-9-17(26)23(11-4-2-10(19)3-5-11)18(29-9)22-21-15-13-8-12(24(27)28)6-7-14(13)20-16(15)25/h2-9H,1H3,(H,20,21,25)/b22-18+
InChIKeyODLZNLPGCCIDPT-RELWKKBWSA-N
MW413.39 g/mol
LogP2.91
Rot. Bonds3

About (2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

(2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135491404) has the molecular formula C18H12FN5O4S and a molecular weight of 413.39 g/mol. Its IUPAC name is (2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135491404
Molecular FormulaC18H12FN5O4S
Molecular Weight413.39 g/mol
Exact Mass413.06
IUPAC Name(2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H12FN5O4S/c1-9-17(26)23(11-4-2-10(19)3-5-11)18(29-9)22-21-15-13-8-12(24(27)28)6-7-14(13)20-16(15)25/h2-9H,1H3,(H,20,21,25)/b22-18+
InChIKeyODLZNLPGCCIDPT-RELWKKBWSA-N
XLogP2.91
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135491404) is (2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is CC1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of (2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is ODLZNLPGCCIDPT-RELWKKBWSA-N. The full InChI is InChI=1S/C18H12FN5O4S/c1-9-17(26)23(11-4-2-10(19)3-5-11)18(29-9)22-21-15-13-8-12(24(27)28)6-7-14(13)20-16(15)25/h2-9H,1H3,(H,20,21,25)/b22-18+.
What are the key properties of (2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 413.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-fluorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135491404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).