1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate

C13H13NO4S2 — CID 47073636

IUPAC1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCc1nccs1
InChIInChI=1S/C13H13NO4S2/c1-9-3-4-10(20(2,16)17)7-11(9)13(15)18-8-12-14-5-6-19-12/h3-7H,8H2,1-2H3
InChIKeyISRRJIJDENAWBL-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.21
Rot. Bonds4

About 1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate

1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate (PubChem CID 47073636) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate
PubChem CID47073636
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCc1nccs1
InChIInChI=1S/C13H13NO4S2/c1-9-3-4-10(20(2,16)17)7-11(9)13(15)18-8-12-14-5-6-19-12/h3-7H,8H2,1-2H3
InChIKeyISRRJIJDENAWBL-UHFFFAOYSA-N
XLogP2.21
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 18104119
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 31523829
N,2-dimethyl-5-methylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 86980048
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718
(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 16518238
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9059199
(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849226
(3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 37135590
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032
(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7725960
2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849697

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of 1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate (CID 47073636) is 1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for 1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for 1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCc1nccs1.
What is the InChIKey of 1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is ISRRJIJDENAWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-9-3-4-10(20(2,16)17)7-11(9)13(15)18-8-12-14-5-6-19-12/h3-7H,8H2,1-2H3.
What are the key properties of 1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate?
1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 47073636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).