2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide

C15H16ClN3OS — CID 5411122

IUPAC2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CNc1cccc(Cl)c1C)c1cccs1
InChIInChI=1S/C15H16ClN3OS/c1-10-12(16)5-3-6-13(10)17-9-15(20)19-18-11(2)14-7-4-8-21-14/h3-8,17H,9H2,1-2H3,(H,19,20)/b18-11+
InChIKeyJWPYJBSRYMQHIX-WOJGMQOQSA-N
MW321.83 g/mol
LogP3.66
Rot. Bonds5

About 2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide

2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide (PubChem CID 5411122) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide
PubChem CID5411122
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CNc1cccc(Cl)c1C)c1cccs1
InChIInChI=1S/C15H16ClN3OS/c1-10-12(16)5-3-6-13(10)17-9-15(20)19-18-11(2)14-7-4-8-21-14/h3-8,17H,9H2,1-2H3,(H,19,20)/b18-11+
InChIKeyJWPYJBSRYMQHIX-WOJGMQOQSA-N
XLogP3.66
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide (CID 5411122) is 2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide is C/C(=N\NC(=O)CNc1cccc(Cl)c1C)c1cccs1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide?
The InChIKey is JWPYJBSRYMQHIX-WOJGMQOQSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-10-12(16)5-3-6-13(10)17-9-15(20)19-18-11(2)14-7-4-8-21-14/h3-8,17H,9H2,1-2H3,(H,19,20)/b18-11+.
What are the key properties of 2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide?
2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide has a molecular weight of 321.83 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide is sourced from PubChem (CID 5411122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).