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

C24H17N5O3S — CID 176514126

IUPAC(3Z)-3-[(E)-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one
SMILESCn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H17N5O3S/c1-28-21(17-9-7-16(8-10-17)15-5-3-2-4-6-15)14-33-24(28)27-26-22-19-13-18(29(31)32)11-12-20(19)25-23(22)30/h2-14H,1H3,(H,25,26,30)/b27-24+
InChIKeyOGYWPYCRDJKVCO-SOYKGTTHSA-N
MW455.50 g/mol
LogP4.59
Rot. Bonds4

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

(3Z)-3-[(E)-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one (PubChem CID 176514126) has the molecular formula C24H17N5O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is (3Z)-3-[(E)-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one
PubChem CID176514126
Molecular FormulaC24H17N5O3S
Molecular Weight455.50 g/mol
Exact Mass455.11
IUPAC Name(3Z)-3-[(E)-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one
SMILESCn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H17N5O3S/c1-28-21(17-9-7-16(8-10-17)15-5-3-2-4-6-15)14-33-24(28)27-26-22-19-13-18(29(31)32)11-12-20(19)25-23(22)30/h2-14H,1H3,(H,25,26,30)/b27-24+
InChIKeyOGYWPYCRDJKVCO-SOYKGTTHSA-N
XLogP4.59
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.59
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)-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(E)-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one (CID 176514126) is (3Z)-3-[(E)-[3-methyl-4-(4-phenylphenyl)-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-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(E)-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one is Cn1c(-c2ccc(-c3ccccc3)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-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one?
The InChIKey is OGYWPYCRDJKVCO-SOYKGTTHSA-N. The full InChI is InChI=1S/C24H17N5O3S/c1-28-21(17-9-7-16(8-10-17)15-5-3-2-4-6-15)14-33-24(28)27-26-22-19-13-18(29(31)32)11-12-20(19)25-23(22)30/h2-14H,1H3,(H,25,26,30)/b27-24+.
What are the key properties of (3Z)-3-[(E)-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one?
(3Z)-3-[(E)-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one has a molecular weight of 455.50 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-[3-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 176514126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).