2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid

C11H17NO4S2 — CID 82434501

IUPAC2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
SMILESCCS(=O)(=O)Cc1nc(C(C)C)c(CC(=O)O)s1
InChIInChI=1S/C11H17NO4S2/c1-4-18(15,16)6-9-12-11(7(2)3)8(17-9)5-10(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeySTXDBDXLOZWKEI-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.83
Rot. Bonds6

About 2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid

2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid (PubChem CID 82434501) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
PubChem CID82434501
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC Name2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
SMILESCCS(=O)(=O)Cc1nc(C(C)C)c(CC(=O)O)s1
InChIInChI=1S/C11H17NO4S2/c1-4-18(15,16)6-9-12-11(7(2)3)8(17-9)5-10(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeySTXDBDXLOZWKEI-UHFFFAOYSA-N
XLogP1.83
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid
CID 82434518
2-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)acetic acid
CID 82069378
2-[2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82435214
2-[2-[2-(diethylamino)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82435403
2-[2-(phenoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82434092
[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82434467
2-[2-(2-morpholin-4-ylethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82435498
N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82434472
[2-(benzenesulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanamine
CID 82434343
N-[[4-ethyl-2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 82429387
[2-(ethylsulfonylmethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol
CID 82440762
N-[[4-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82436832

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid (CID 82434501) is 2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid is CCS(=O)(=O)Cc1nc(C(C)C)c(CC(=O)O)s1.
What is the InChIKey of 2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is STXDBDXLOZWKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-4-18(15,16)6-9-12-11(7(2)3)8(17-9)5-10(13)14/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid?
2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 291.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82434501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).