(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine

C17H17N3O2S — CID 6898370

IUPAC(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
SMILESCOc1ccc(OC)c(/C=N/N=c2\sc3ccccc3n2C)c1
InChIInChI=1S/C17H17N3O2S/c1-20-14-6-4-5-7-16(14)23-17(20)19-18-11-12-10-13(21-2)8-9-15(12)22-3/h4-11H,1-3H3/b18-11+,19-17-
InChIKeyLMPIOOFJCNBFKB-ONMBGNKZSA-N
MW327.41 g/mol
LogP3.19
Rot. Bonds4

About (E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine

(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine (PubChem CID 6898370) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
PubChem CID6898370
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
SMILESCOc1ccc(OC)c(/C=N/N=c2\sc3ccccc3n2C)c1
InChIInChI=1S/C17H17N3O2S/c1-20-14-6-4-5-7-16(14)23-17(20)19-18-11-12-10-13(21-2)8-9-15(12)22-3/h4-11H,1-3H3/b18-11+,19-17-
InChIKeyLMPIOOFJCNBFKB-ONMBGNKZSA-N
XLogP3.19
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of (E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine (CID 6898370) is (E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for (E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for (E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine is COc1ccc(OC)c(/C=N/N=c2\sc3ccccc3n2C)c1.
What is the InChIKey of (E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
The InChIKey is LMPIOOFJCNBFKB-ONMBGNKZSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-20-14-6-4-5-7-16(14)23-17(20)19-18-11-12-10-13(21-2)8-9-15(12)22-3/h4-11H,1-3H3/b18-11+,19-17-.
What are the key properties of (E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine?
(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine has a molecular weight of 327.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 6898370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).