N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine

C18H21N5OS — CID 122463258

IUPACN-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine
SMILESC/C(=N\Nc1nc2ccccc2s1)c1cc(OCCN(C)C)ccn1
InChIInChI=1S/C18H21N5OS/c1-13(16-12-14(8-9-19-16)24-11-10-23(2)3)21-22-18-20-15-6-4-5-7-17(15)25-18/h4-9,12H,10-11H2,1-3H3,(H,20,22)/b21-13+
InChIKeyBIEAMWQEMZNEMO-FYJGNVAPSA-N
MW355.47 g/mol
LogP3.47
Rot. Bonds7

About N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 122463258) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine
PubChem CID122463258
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine
SMILESC/C(=N\Nc1nc2ccccc2s1)c1cc(OCCN(C)C)ccn1
InChIInChI=1S/C18H21N5OS/c1-13(16-12-14(8-9-19-16)24-11-10-23(2)3)21-22-18-20-15-6-4-5-7-17(15)25-18/h4-9,12H,10-11H2,1-3H3,(H,20,22)/b21-13+
InChIKeyBIEAMWQEMZNEMO-FYJGNVAPSA-N
XLogP3.47
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine (CID 122463258) is N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine is C/C(=N\Nc1nc2ccccc2s1)c1cc(OCCN(C)C)ccn1.
What is the InChIKey of N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is BIEAMWQEMZNEMO-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-13(16-12-14(8-9-19-16)24-11-10-23(2)3)21-22-18-20-15-6-4-5-7-17(15)25-18/h4-9,12H,10-11H2,1-3H3,(H,20,22)/b21-13+.
What are the key properties of N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine?
N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 355.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 122463258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).