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

C12H19NO4S2 — CID 82434518

IUPAC2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(C)c1nc(CS(=O)(=O)C(C)C)sc1CC(=O)O
InChIInChI=1S/C12H19NO4S2/c1-7(2)12-9(5-11(14)15)18-10(13-12)6-19(16,17)8(3)4/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeySYPYUHTYJDQICI-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.22
Rot. Bonds6

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

2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 82434518) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID82434518
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(C)c1nc(CS(=O)(=O)C(C)C)sc1CC(=O)O
InChIInChI=1S/C12H19NO4S2/c1-7(2)12-9(5-11(14)15)18-10(13-12)6-19(16,17)8(3)4/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeySYPYUHTYJDQICI-UHFFFAOYSA-N
XLogP2.22
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(ethylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82434501
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
2-methoxy-N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82426453
N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82426448
[2-(benzenesulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanamine
CID 82434343
N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82434472
2-[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]propan-2-ol
CID 82426459

Frequently Asked Questions

What is the IUPAC name of 2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid (CID 82434518) is 2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid is CC(C)c1nc(CS(=O)(=O)C(C)C)sc1CC(=O)O.
What is the InChIKey of 2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is SYPYUHTYJDQICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-7(2)12-9(5-11(14)15)18-10(13-12)6-19(16,17)8(3)4/h7-8H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid?
2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 305.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82434518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).