[1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate

C14H11Cl2NO2S — CID 3639684

IUPAC[1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate
SMILESCC(=NOC(=O)c1c(Cl)cccc1Cl)c1ccc(C)s1
InChIInChI=1S/C14H11Cl2NO2S/c1-8-6-7-12(20-8)9(2)17-19-14(18)13-10(15)4-3-5-11(13)16/h3-7H,1-2H3
InChIKeyVGGJZSXUPVSEIE-UHFFFAOYSA-N
MW328.22 g/mol
LogP4.94
Rot. Bonds3

About [1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate

[1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate (PubChem CID 3639684) has the molecular formula C14H11Cl2NO2S and a molecular weight of 328.22 g/mol. Its IUPAC name is [1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate
PubChem CID3639684
Molecular FormulaC14H11Cl2NO2S
Molecular Weight328.22 g/mol
Exact Mass326.99
IUPAC Name[1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate
SMILESCC(=NOC(=O)c1c(Cl)cccc1Cl)c1ccc(C)s1
InChIInChI=1S/C14H11Cl2NO2S/c1-8-6-7-12(20-8)9(2)17-19-14(18)13-10(15)4-3-5-11(13)16/h3-7H,1-2H3
InChIKeyVGGJZSXUPVSEIE-UHFFFAOYSA-N
XLogP4.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate?
The IUPAC name of [1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate (CID 3639684) is [1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate.
What is the SMILES notation for [1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate?
The canonical SMILES for [1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate is CC(=NOC(=O)c1c(Cl)cccc1Cl)c1ccc(C)s1.
What is the InChIKey of [1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate?
The InChIKey is VGGJZSXUPVSEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2S/c1-8-6-7-12(20-8)9(2)17-19-14(18)13-10(15)4-3-5-11(13)16/h3-7H,1-2H3.
What are the key properties of [1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate?
[1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate has a molecular weight of 328.22 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-methylthiophen-2-yl)ethylideneamino] 2,6-dichlorobenzoate is sourced from PubChem (CID 3639684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).