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

C18H12FN5O3S — CID 176513946

IUPAC(3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one
SMILESCn1c(-c2ccc(F)cc2)cs/c1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H12FN5O3S/c1-23-15(10-2-4-11(19)5-3-10)9-28-18(23)22-21-16-13-8-12(24(26)27)6-7-14(13)20-17(16)25/h2-9H,1H3,(H,20,21,25)/b22-18+
InChIKeyNPPXRUULRIWNTK-RELWKKBWSA-N
MW397.39 g/mol
LogP3.06
Rot. Bonds3

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

(3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one (PubChem CID 176513946) has the molecular formula C18H12FN5O3S and a molecular weight of 397.39 g/mol. Its IUPAC name is (3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one
PubChem CID176513946
Molecular FormulaC18H12FN5O3S
Molecular Weight397.39 g/mol
Exact Mass397.06
IUPAC Name(3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one
SMILESCn1c(-c2ccc(F)cc2)cs/c1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H12FN5O3S/c1-23-15(10-2-4-11(19)5-3-10)9-28-18(23)22-21-16-13-8-12(24(26)27)6-7-14(13)20-17(16)25/h2-9H,1H3,(H,20,21,25)/b22-18+
InChIKeyNPPXRUULRIWNTK-RELWKKBWSA-N
XLogP3.06
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': '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 (3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one (CID 176513946) is (3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one is Cn1c(-c2ccc(F)cc2)cs/c1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one?
The InChIKey is NPPXRUULRIWNTK-RELWKKBWSA-N. The full InChI is InChI=1S/C18H12FN5O3S/c1-23-15(10-2-4-11(19)5-3-10)9-28-18(23)22-21-16-13-8-12(24(26)27)6-7-14(13)20-17(16)25/h2-9H,1H3,(H,20,21,25)/b22-18+.
What are the key properties of (3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one?
(3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one has a molecular weight of 397.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 176513946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).