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

C7H8ClNOS — CID 171593759

IUPAC1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1scnc1Cl
InChIInChI=1S/C7H8ClNOS/c1-4(2)5(10)6-7(8)9-3-11-6/h3-4H,1-2H3
InChIKeyKTADYECCAZZIFB-UHFFFAOYSA-N
MW189.67 g/mol
LogP2.64
Rot. Bonds2

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

1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one (PubChem CID 171593759) has the molecular formula C7H8ClNOS and a molecular weight of 189.67 g/mol. Its IUPAC name is 1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one
PubChem CID171593759
Molecular FormulaC7H8ClNOS
Molecular Weight189.67 g/mol
Exact Mass189.00
IUPAC Name1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1scnc1Cl
InChIInChI=1S/C7H8ClNOS/c1-4(2)5(10)6-7(8)9-3-11-6/h3-4H,1-2H3
InChIKeyKTADYECCAZZIFB-UHFFFAOYSA-N
XLogP2.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.67
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Chlorothiazol-5-yl)ethanone
CID 117274660
4-Chloro-5-(2-methylpropyl)-1,3-thiazole
CID 140701360
1-(4-Chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one
CID 170135906
[5-(2-Methylpropanoyl)-1,3-thiazol-4-yl] thiohypochlorite
CID 170206110
1-(4-Chloro-1,3-thiazol-5-yl)propan-1-one
CID 170755421
1-(2-Chloro-5-thiazolyl)-2-methyl-1-propanone
CID 170758080
1-(2,4-Dichloro-1,3-thiazol-5-yl)-2-methylpropan-1-one
CID 171594281
1-(2,4-Dichlorothiazol-5-yl)propan-1-one
CID 153259267

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one (CID 171593759) is 1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one is CC(C)C(=O)c1scnc1Cl.
What is the InChIKey of 1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one?
The InChIKey is KTADYECCAZZIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNOS/c1-4(2)5(10)6-7(8)9-3-11-6/h3-4H,1-2H3.
What are the key properties of 1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one?
1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one has a molecular weight of 189.67 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-thiazol-5-yl)-2-methylpropan-1-one is sourced from PubChem (CID 171593759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).