2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone

C21H18N2O4S2 — CID 162137970

IUPAC2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone
SMILESCS(=O)(=O)c1ccc(OCc2cccc(CC(=O)c3cc4scnc4[nH]3)c2)cc1
InChIInChI=1S/C21H18N2O4S2/c1-29(25,26)17-7-5-16(6-8-17)27-12-15-4-2-3-14(9-15)10-19(24)18-11-20-21(23-18)22-13-28-20/h2-9,11,13,23H,10,12H2,1H3
InChIKeyZJNSIVZUSKKKRO-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.03
Rot. Bonds7

About 2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone

2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone (PubChem CID 162137970) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone
PubChem CID162137970
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone
SMILESCS(=O)(=O)c1ccc(OCc2cccc(CC(=O)c3cc4scnc4[nH]3)c2)cc1
InChIInChI=1S/C21H18N2O4S2/c1-29(25,26)17-7-5-16(6-8-17)27-12-15-4-2-3-14(9-15)10-19(24)18-11-20-21(23-18)22-13-28-20/h2-9,11,13,23H,10,12H2,1H3
InChIKeyZJNSIVZUSKKKRO-UHFFFAOYSA-N
XLogP4.03
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-5-[(4-methylsulfonylphenoxy)methyl]pyridin-2-amine
CID 62193963
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene
CID 23017924
3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline
CID 158657006
N-(3-methylsulfonylphenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 9137878
2-(4-methyl-1H-pyrazol-5-yl)-5-[(3-methylsulfonylphenyl)methoxy]pyridine
CID 130360176
[3-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 43806918
N-(methylcarbamoyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 47106502
4-[(3-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 56644738
2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid
CID 91863540
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 17498942
2-[(4-methylsulfonylphenoxy)methyl]aniline
CID 43806870

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone?
The IUPAC name of 2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone (CID 162137970) is 2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone.
What is the SMILES notation for 2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone?
The canonical SMILES for 2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone is CS(=O)(=O)c1ccc(OCc2cccc(CC(=O)c3cc4scnc4[nH]3)c2)cc1.
What is the InChIKey of 2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone?
The InChIKey is ZJNSIVZUSKKKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c1-29(25,26)17-7-5-16(6-8-17)27-12-15-4-2-3-14(9-15)10-19(24)18-11-20-21(23-18)22-13-28-20/h2-9,11,13,23H,10,12H2,1H3.
What are the key properties of 2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone?
2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone has a molecular weight of 426.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylsulfonylphenoxy)methyl]phenyl]-1-(4H-pyrrolo[2,3-d][1,3]thiazol-5-yl)ethanone is sourced from PubChem (CID 162137970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).