3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one

C20H16Cl2N4OS — CID 23990712

IUPAC3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one
SMILESCCN1C(=O)C(=Nn2c(-c3ccc(Cl)cc3Cl)cs/c2=N\C)c2ccccc21
InChIInChI=1S/C20H16Cl2N4OS/c1-3-25-16-7-5-4-6-14(16)18(19(25)27)24-26-17(11-28-20(26)23-2)13-9-8-12(21)10-15(13)22/h4-11H,3H2,1-2H3/b23-20-,24-18?
InChIKeyCUDOHFWWTSOVFK-NPXSJNPBSA-N
MW431.35 g/mol
LogP4.67
Rot. Bonds3

About 3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one

3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one (PubChem CID 23990712) has the molecular formula C20H16Cl2N4OS and a molecular weight of 431.35 g/mol. Its IUPAC name is 3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one.

Molecular Properties

Compound Name3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one
PubChem CID23990712
Molecular FormulaC20H16Cl2N4OS
Molecular Weight431.35 g/mol
Exact Mass430.04
IUPAC Name3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one
SMILESCCN1C(=O)C(=Nn2c(-c3ccc(Cl)cc3Cl)cs/c2=N\C)c2ccccc21
InChIInChI=1S/C20H16Cl2N4OS/c1-3-25-16-7-5-4-6-14(16)18(19(25)27)24-26-17(11-28-20(26)23-2)13-9-8-12(21)10-15(13)22/h4-11H,3H2,1-2H3/b23-20-,24-18?
InChIKeyCUDOHFWWTSOVFK-NPXSJNPBSA-N
XLogP4.67
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one?
The IUPAC name of 3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one (CID 23990712) is 3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one.
What is the SMILES notation for 3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one?
The canonical SMILES for 3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one is CCN1C(=O)C(=Nn2c(-c3ccc(Cl)cc3Cl)cs/c2=N\C)c2ccccc21.
What is the InChIKey of 3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one?
The InChIKey is CUDOHFWWTSOVFK-NPXSJNPBSA-N. The full InChI is InChI=1S/C20H16Cl2N4OS/c1-3-25-16-7-5-4-6-14(16)18(19(25)27)24-26-17(11-28-20(26)23-2)13-9-8-12(21)10-15(13)22/h4-11H,3H2,1-2H3/b23-20-,24-18?.
What are the key properties of 3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one?
3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one has a molecular weight of 431.35 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one is sourced from PubChem (CID 23990712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).