3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one

C17H21NO3S2 — CID 58287658

IUPAC3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one
SMILESCC(C)S(=O)(=O)C(C)(C)C(=O)Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H21NO3S2/c1-12(2)23(20,21)17(3,4)15(19)10-16-18-14(11-22-16)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKeyRBPPHOSGHCENDE-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.52
Rot. Bonds6

About 3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one

3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one (PubChem CID 58287658) has the molecular formula C17H21NO3S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one.

Molecular Properties

Compound Name3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one
PubChem CID58287658
Molecular FormulaC17H21NO3S2
Molecular Weight351.49 g/mol
Exact Mass351.10
IUPAC Name3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one
SMILESCC(C)S(=O)(=O)C(C)(C)C(=O)Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H21NO3S2/c1-12(2)23(20,21)17(3,4)15(19)10-16-18-14(11-22-16)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKeyRBPPHOSGHCENDE-UHFFFAOYSA-N
XLogP3.52
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one
CID 79819644
4-methoxy-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one
CID 113391216
2-(methylsulfonylmethyl)-4-phenyl-1,3-thiazole
CID 66972700
3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one
CID 58198639
3-amino-1-(4-phenyl-1,3-thiazol-2-yl)hexan-2-one
CID 116554751
2,3-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine
CID 79820016
2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4269847
3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine
CID 105006711
4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
CID 82115866
methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate
CID 175209134
2-(4-phenyl-1,3-thiazol-2-yl)ethanethioamide
CID 724012
2-fluoro-3-(4-phenyl-1,3-thiazol-2-yl)propanoic acid
CID 79817950

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one?
The IUPAC name of 3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one (CID 58287658) is 3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one.
What is the SMILES notation for 3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one?
The canonical SMILES for 3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one is CC(C)S(=O)(=O)C(C)(C)C(=O)Cc1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one?
The InChIKey is RBPPHOSGHCENDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S2/c1-12(2)23(20,21)17(3,4)15(19)10-16-18-14(11-22-16)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3.
What are the key properties of 3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one?
3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one has a molecular weight of 351.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one is sourced from PubChem (CID 58287658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).