2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid

C13H12N2O5S2 — CID 44568203

IUPAC2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C13H12N2O5S2/c16-11(8-22(19,20)10-4-2-1-3-5-10)15-13-14-9(7-21-13)6-12(17)18/h1-5,7H,6,8H2,(H,17,18)(H,14,15,16)
InChIKeyJIKIRBNTRURZIH-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.18
Rot. Bonds6

About 2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 44568203) has the molecular formula C13H12N2O5S2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID44568203
Molecular FormulaC13H12N2O5S2
Molecular Weight340.38 g/mol
Exact Mass340.02
IUPAC Name2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C13H12N2O5S2/c16-11(8-22(19,20)10-4-2-1-3-5-10)15-13-14-9(7-21-13)6-12(17)18/h1-5,7H,6,8H2,(H,17,18)(H,14,15,16)
InChIKeyJIKIRBNTRURZIH-UHFFFAOYSA-N
XLogP1.18
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 44568203) is 2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JIKIRBNTRURZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S2/c16-11(8-22(19,20)10-4-2-1-3-5-10)15-13-14-9(7-21-13)6-12(17)18/h1-5,7H,6,8H2,(H,17,18)(H,14,15,16).
What are the key properties of 2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 340.38 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(benzenesulfonyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 44568203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).