1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one

C7H7Cl2NOS — CID 171594281

IUPAC1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1sc(Cl)nc1Cl
InChIInChI=1S/C7H7Cl2NOS/c1-3(2)4(11)5-6(8)10-7(9)12-5/h3H,1-2H3
InChIKeyNCMDBQYDCCBWII-UHFFFAOYSA-N
MW224.11 g/mol
LogP3.29
Rot. Bonds2

About 1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one

1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one (PubChem CID 171594281) has the molecular formula C7H7Cl2NOS and a molecular weight of 224.11 g/mol. Its IUPAC name is 1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one
PubChem CID171594281
Molecular FormulaC7H7Cl2NOS
Molecular Weight224.11 g/mol
Exact Mass222.96
IUPAC Name1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1sc(Cl)nc1Cl
InChIInChI=1S/C7H7Cl2NOS/c1-3(2)4(11)5-6(8)10-7(9)12-5/h3H,1-2H3
InChIKeyNCMDBQYDCCBWII-UHFFFAOYSA-N
XLogP3.29
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.11
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 170135906
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CID 170755421
CID 170755421
CID 171593759
CID 171593759
CID 138040204
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CID 153259267
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CID 178416590
CID 178416590

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one (CID 171594281) is 1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one is CC(C)C(=O)c1sc(Cl)nc1Cl.
What is the InChIKey of 1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one?
The InChIKey is NCMDBQYDCCBWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2NOS/c1-3(2)4(11)5-6(8)10-7(9)12-5/h3H,1-2H3.
What are the key properties of 1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one?
1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one has a molecular weight of 224.11 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one is sourced from PubChem (CID 171594281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).