[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone

C16H18N2O4S2 — CID 146618078

IUPAC[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
SMILESCC1(O)CCN(c2ncc(C(=O)c3cccc(S(C)(=O)=O)c3)s2)C1
InChIInChI=1S/C16H18N2O4S2/c1-16(20)6-7-18(10-16)15-17-9-13(23-15)14(19)11-4-3-5-12(8-11)24(2,21)22/h3-5,8-9,20H,6-7,10H2,1-2H3
InChIKeyMMPBKSWZXXOXRC-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.74
Rot. Bonds4

About [2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone

[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 146618078) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is [2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID146618078
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
SMILESCC1(O)CCN(c2ncc(C(=O)c3cccc(S(C)(=O)=O)c3)s2)C1
InChIInChI=1S/C16H18N2O4S2/c1-16(20)6-7-18(10-16)15-17-9-13(23-15)14(19)11-4-3-5-12(8-11)24(2,21)22/h3-5,8-9,20H,6-7,10H2,1-2H3
InChIKeyMMPBKSWZXXOXRC-UHFFFAOYSA-N
XLogP1.74
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone (CID 146618078) is [2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone is CC1(O)CCN(c2ncc(C(=O)c3cccc(S(C)(=O)=O)c3)s2)C1.
What is the InChIKey of [2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is MMPBKSWZXXOXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-16(20)6-7-18(10-16)15-17-9-13(23-15)14(19)11-4-3-5-12(8-11)24(2,21)22/h3-5,8-9,20H,6-7,10H2,1-2H3.
What are the key properties of [2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 366.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 146618078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).