N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

C13H15N3O2S — CID 5348765

IUPACN-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1cccc(/C=N/Nc2nc(C)cs2)c1OC
InChIInChI=1S/C13H15N3O2S/c1-9-8-19-13(15-9)16-14-7-10-5-4-6-11(17-2)12(10)18-3/h4-8H,1-3H3,(H,15,16)/b14-7+
InChIKeyZBAMTDSQDYSJPE-VGOFMYFVSA-N
MW277.35 g/mol
LogP2.91
Rot. Bonds5

About N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 5348765) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID5348765
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1cccc(/C=N/Nc2nc(C)cs2)c1OC
InChIInChI=1S/C13H15N3O2S/c1-9-8-19-13(15-9)16-14-7-10-5-4-6-11(17-2)12(10)18-3/h4-8H,1-3H3,(H,15,16)/b14-7+
InChIKeyZBAMTDSQDYSJPE-VGOFMYFVSA-N
XLogP2.91
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
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 N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 5348765) is N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is COc1cccc(/C=N/Nc2nc(C)cs2)c1OC.
What is the InChIKey of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is ZBAMTDSQDYSJPE-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-8-19-13(15-9)16-14-7-10-5-4-6-11(17-2)12(10)18-3/h4-8H,1-3H3,(H,15,16)/b14-7+.
What are the key properties of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 277.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 5348765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).