3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid

C17H20N2O5S2 — CID 119257897

IUPAC3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
SMILESCC(C)(C)c1nc(CC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cs1
InChIInChI=1S/C17H20N2O5S2/c1-17(2,3)16-19-12(9-25-16)8-14(20)18-11-5-10(15(21)22)6-13(7-11)26(4,23)24/h5-7,9H,8H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyGTAYCKKDZPXXIH-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.72
Rot. Bonds5

About 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid

3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid (PubChem CID 119257897) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
PubChem CID119257897
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
SMILESCC(C)(C)c1nc(CC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cs1
InChIInChI=1S/C17H20N2O5S2/c1-17(2,3)16-19-12(9-25-16)8-14(20)18-11-5-10(15(21)22)6-13(7-11)26(4,23)24/h5-7,9H,8H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyGTAYCKKDZPXXIH-UHFFFAOYSA-N
XLogP2.72
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
CID 110451029
N-(3-methylsulfonylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 34236869
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257653
N-(1-amino-2-methylpropan-2-yl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide
CID 119525132
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 119224216
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 99802369
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257644
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119177607
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
N-(2-aminophenyl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 119422829
3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257783

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid (CID 119257897) is 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid is CC(C)(C)c1nc(CC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cs1.
What is the InChIKey of 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid?
The InChIKey is GTAYCKKDZPXXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-17(2,3)16-19-12(9-25-16)8-14(20)18-11-5-10(15(21)22)6-13(7-11)26(4,23)24/h5-7,9H,8H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid?
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).