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

C12H12ClN3O2S — CID 46285677

IUPAC1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone
SMILESCOc1ccc(Nc2nc(N)c(C(C)=O)s2)cc1Cl
InChIInChI=1S/C12H12ClN3O2S/c1-6(17)10-11(14)16-12(19-10)15-7-3-4-9(18-2)8(13)5-7/h3-5H,14H2,1-2H3,(H,15,16)
InChIKeyQSPAMYGBIWEWBZ-UHFFFAOYSA-N
MW297.77 g/mol
LogP3.33
Rot. Bonds4

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

1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone (PubChem CID 46285677) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone
PubChem CID46285677
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone
SMILESCOc1ccc(Nc2nc(N)c(C(C)=O)s2)cc1Cl
InChIInChI=1S/C12H12ClN3O2S/c1-6(17)10-11(14)16-12(19-10)15-7-3-4-9(18-2)8(13)5-7/h3-5H,14H2,1-2H3,(H,15,16)
InChIKeyQSPAMYGBIWEWBZ-UHFFFAOYSA-N
XLogP3.33
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone (CID 46285677) is 1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone is COc1ccc(Nc2nc(N)c(C(C)=O)s2)cc1Cl.
What is the InChIKey of 1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone?
The InChIKey is QSPAMYGBIWEWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-6(17)10-11(14)16-12(19-10)15-7-3-4-9(18-2)8(13)5-7/h3-5H,14H2,1-2H3,(H,15,16).
What are the key properties of 1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone?
1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone has a molecular weight of 297.77 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(3-chloro-4-methoxyanilino)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 46285677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).