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

C18H12N6O5S — CID 176514105

IUPAC(3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H12N6O5S/c1-22-15(10-2-4-11(5-3-10)23(26)27)9-30-18(22)21-20-16-13-8-12(24(28)29)6-7-14(13)19-17(16)25/h2-9H,1H3,(H,19,20,25)/b21-18+
InChIKeyFEYONHCKKCQHJL-DYTRJAOYSA-N
MW424.40 g/mol
LogP2.83
Rot. Bonds4

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

(3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one (PubChem CID 176514105) has the molecular formula C18H12N6O5S and a molecular weight of 424.40 g/mol. Its IUPAC name is (3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one
PubChem CID176514105
Molecular FormulaC18H12N6O5S
Molecular Weight424.40 g/mol
Exact Mass424.06
IUPAC Name(3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H12N6O5S/c1-22-15(10-2-4-11(5-3-10)23(26)27)9-30-18(22)21-20-16-13-8-12(24(28)29)6-7-14(13)19-17(16)25/h2-9H,1H3,(H,19,20,25)/b21-18+
InChIKeyFEYONHCKKCQHJL-DYTRJAOYSA-N
XLogP2.83
TPSA145.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one (CID 176514105) is (3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one is Cn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one?
The InChIKey is FEYONHCKKCQHJL-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H12N6O5S/c1-22-15(10-2-4-11(5-3-10)23(26)27)9-30-18(22)21-20-16-13-8-12(24(28)29)6-7-14(13)19-17(16)25/h2-9H,1H3,(H,19,20,25)/b21-18+.
What are the key properties of (3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one?
(3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one has a molecular weight of 424.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-[3-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 176514105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).