1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone

C13H13ClN2OS — CID 684865

IUPAC1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C
InChIInChI=1S/C13H13ClN2OS/c1-7-4-5-10(6-11(7)14)16-13-15-8(2)12(18-13)9(3)17/h4-6H,1-3H3,(H,15,16)
InChIKeySBNXUOFSARYYOV-UHFFFAOYSA-N
MW280.78 g/mol
LogP4.36
Rot. Bonds3

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

1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 684865) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID684865
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C
InChIInChI=1S/C13H13ClN2OS/c1-7-4-5-10(6-11(7)14)16-13-15-8(2)12(18-13)9(3)17/h4-6H,1-3H3,(H,15,16)
InChIKeySBNXUOFSARYYOV-UHFFFAOYSA-N
XLogP4.36
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 684865) is 1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C.
What is the InChIKey of 1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is SBNXUOFSARYYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-7-4-5-10(6-11(7)14)16-13-15-8(2)12(18-13)9(3)17/h4-6H,1-3H3,(H,15,16).
What are the key properties of 1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 280.78 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 684865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).