1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone

C13H15N3O3S — CID 46285755

IUPAC1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone
SMILESCOc1ccc(Nc2nc(N)c(C(C)=O)s2)cc1OC
InChIInChI=1S/C13H15N3O3S/c1-7(17)11-12(14)16-13(20-11)15-8-4-5-9(18-2)10(6-8)19-3/h4-6H,14H2,1-3H3,(H,15,16)
InChIKeyVBPAKWQCRXYHOU-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.69
Rot. Bonds5

About 1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone

1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone (PubChem CID 46285755) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone
PubChem CID46285755
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone
SMILESCOc1ccc(Nc2nc(N)c(C(C)=O)s2)cc1OC
InChIInChI=1S/C13H15N3O3S/c1-7(17)11-12(14)16-13(20-11)15-8-4-5-9(18-2)10(6-8)19-3/h4-6H,14H2,1-3H3,(H,15,16)
InChIKeyVBPAKWQCRXYHOU-UHFFFAOYSA-N
XLogP2.69
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone (CID 46285755) is 1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone is COc1ccc(Nc2nc(N)c(C(C)=O)s2)cc1OC.
What is the InChIKey of 1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone?
The InChIKey is VBPAKWQCRXYHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-7(17)11-12(14)16-13(20-11)15-8-4-5-9(18-2)10(6-8)19-3/h4-6H,14H2,1-3H3,(H,15,16).
What are the key properties of 1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone?
1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone has a molecular weight of 293.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(3,4-dimethoxyanilino)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 46285755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).