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

C18H12Cl2N4OS — CID 137206673

IUPAC(3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one
SMILESCn1c(-c2ccc(Cl)c(Cl)c2)cs/c1=N\N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C18H12Cl2N4OS/c1-24-15(10-6-7-12(19)13(20)8-10)9-26-18(24)23-22-16-11-4-2-3-5-14(11)21-17(16)25/h2-9H,1H3,(H,21,22,25)/b23-18-
InChIKeyHEBQMSCLBXWHRG-NKFKGCMQSA-N
MW403.29 g/mol
LogP4.32
Rot. Bonds2

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

(3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one (PubChem CID 137206673) has the molecular formula C18H12Cl2N4OS and a molecular weight of 403.29 g/mol. Its IUPAC name is (3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one
PubChem CID137206673
Molecular FormulaC18H12Cl2N4OS
Molecular Weight403.29 g/mol
Exact Mass402.01
IUPAC Name(3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one
SMILESCn1c(-c2ccc(Cl)c(Cl)c2)cs/c1=N\N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C18H12Cl2N4OS/c1-24-15(10-6-7-12(19)13(20)8-10)9-26-18(24)23-22-16-11-4-2-3-5-14(11)21-17(16)25/h2-9H,1H3,(H,21,22,25)/b23-18-
InChIKeyHEBQMSCLBXWHRG-NKFKGCMQSA-N
XLogP4.32
TPSA58.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one (CID 137206673) is (3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one is Cn1c(-c2ccc(Cl)c(Cl)c2)cs/c1=N\N=C1\C(=O)Nc2ccccc21.
What is the InChIKey of (3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one?
The InChIKey is HEBQMSCLBXWHRG-NKFKGCMQSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS/c1-24-15(10-6-7-12(19)13(20)8-10)9-26-18(24)23-22-16-11-4-2-3-5-14(11)21-17(16)25/h2-9H,1H3,(H,21,22,25)/b23-18-.
What are the key properties of (3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one?
(3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one has a molecular weight of 403.29 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-[4-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one is sourced from PubChem (CID 137206673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).