N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline

C15H13ClN4S — CID 16656662

IUPACN-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline
SMILESClc1ccc(/C(Cn2ccnc2)=N/Nc2ccccc2)s1
InChIInChI=1S/C15H13ClN4S/c16-15-7-6-14(21-15)13(10-20-9-8-17-11-20)19-18-12-4-2-1-3-5-12/h1-9,11,18H,10H2/b19-13+
InChIKeyCUSPRPHLFDREKI-CPNJWEJPSA-N
MW316.82 g/mol
LogP4.11
Rot. Bonds5

About N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline

N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline (PubChem CID 16656662) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline.

Molecular Properties

Compound NameN-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline
PubChem CID16656662
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC NameN-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline
SMILESClc1ccc(/C(Cn2ccnc2)=N/Nc2ccccc2)s1
InChIInChI=1S/C15H13ClN4S/c16-15-7-6-14(21-15)13(10-20-9-8-17-11-20)19-18-12-4-2-1-3-5-12/h1-9,11,18H,10H2/b19-13+
InChIKeyCUSPRPHLFDREKI-CPNJWEJPSA-N
XLogP4.11
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline?
The IUPAC name of N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline (CID 16656662) is N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline.
What is the SMILES notation for N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline?
The canonical SMILES for N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline is Clc1ccc(/C(Cn2ccnc2)=N/Nc2ccccc2)s1.
What is the InChIKey of N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline?
The InChIKey is CUSPRPHLFDREKI-CPNJWEJPSA-N. The full InChI is InChI=1S/C15H13ClN4S/c16-15-7-6-14(21-15)13(10-20-9-8-17-11-20)19-18-12-4-2-1-3-5-12/h1-9,11,18H,10H2/b19-13+.
What are the key properties of N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline?
N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline has a molecular weight of 316.82 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(5-chlorothiophen-2-yl)-2-imidazol-1-ylethylidene]amino]aniline is sourced from PubChem (CID 16656662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).