N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine

C14H9Cl2N3S — CID 5339871

IUPACN-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESClc1ccc(/C=N/Nc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C14H9Cl2N3S/c15-10-6-5-9(11(16)7-10)8-17-19-14-18-12-3-1-2-4-13(12)20-14/h1-8H,(H,18,19)/b17-8+
InChIKeyYUPRYQYVCWVVLK-CAOOACKPSA-N
MW322.22 g/mol
LogP5.05
Rot. Bonds3

About N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 5339871) has the molecular formula C14H9Cl2N3S and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID5339871
Molecular FormulaC14H9Cl2N3S
Molecular Weight322.22 g/mol
Exact Mass320.99
IUPAC NameN-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESClc1ccc(/C=N/Nc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C14H9Cl2N3S/c15-10-6-5-9(11(16)7-10)8-17-19-14-18-12-3-1-2-4-13(12)20-14/h1-8H,(H,18,19)/b17-8+
InChIKeyYUPRYQYVCWVVLK-CAOOACKPSA-N
XLogP5.05
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 55.05
H-Bond Donors ≤ 51
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 N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine (CID 5339871) is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine is Clc1ccc(/C=N/Nc2nc3ccccc3s2)c(Cl)c1.
What is the InChIKey of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is YUPRYQYVCWVVLK-CAOOACKPSA-N. The full InChI is InChI=1S/C14H9Cl2N3S/c15-10-6-5-9(11(16)7-10)8-17-19-14-18-12-3-1-2-4-13(12)20-14/h1-8H,(H,18,19)/b17-8+.
What are the key properties of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 322.22 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 5339871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).