(E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine

C14H12N4S — CID 6904560

IUPAC(E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine
SMILESCn1/c(=N/N=C/c2ccccn2)sc2ccccc21
InChIInChI=1S/C14H12N4S/c1-18-12-7-2-3-8-13(12)19-14(18)17-16-10-11-6-4-5-9-15-11/h2-10H,1H3/b16-10+,17-14-
InChIKeyUXZPTGQYQYBVQO-CDEAFOTRSA-N
MW268.35 g/mol
LogP2.57
Rot. Bonds2

About (E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine

(E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine (PubChem CID 6904560) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is (E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name(E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine
PubChem CID6904560
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name(E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine
SMILESCn1/c(=N/N=C/c2ccccn2)sc2ccccc21
InChIInChI=1S/C14H12N4S/c1-18-12-7-2-3-8-13(12)19-14(18)17-16-10-11-6-4-5-9-15-11/h2-10H,1H3/b16-10+,17-14-
InChIKeyUXZPTGQYQYBVQO-CDEAFOTRSA-N
XLogP2.57
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
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 (E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine?
The IUPAC name of (E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine (CID 6904560) is (E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine.
What is the SMILES notation for (E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine?
The canonical SMILES for (E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine is Cn1/c(=N/N=C/c2ccccn2)sc2ccccc21.
What is the InChIKey of (E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine?
The InChIKey is UXZPTGQYQYBVQO-CDEAFOTRSA-N. The full InChI is InChI=1S/C14H12N4S/c1-18-12-7-2-3-8-13(12)19-14(18)17-16-10-11-6-4-5-9-15-11/h2-10H,1H3/b16-10+,17-14-.
What are the key properties of (E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine?
(E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine has a molecular weight of 268.35 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine is sourced from PubChem (CID 6904560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).