2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid

C10H14N2O6S3 — CID 103414094

IUPAC2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid
SMILESCc1ncc(S(=O)(=O)N(CC(=O)O)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C10H14N2O6S3/c1-7-11-4-10(19-7)21(17,18)12(5-9(13)14)8-2-3-20(15,16)6-8/h4,8H,2-3,5-6H2,1H3,(H,13,14)
InChIKeyBSGNUJSDDTXUTM-UHFFFAOYSA-N
MW354.43 g/mol
LogP-0.29
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid (PubChem CID 103414094) has the molecular formula C10H14N2O6S3 and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid
PubChem CID103414094
Molecular FormulaC10H14N2O6S3
Molecular Weight354.43 g/mol
Exact Mass354.00
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid
SMILESCc1ncc(S(=O)(=O)N(CC(=O)O)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C10H14N2O6S3/c1-7-11-4-10(19-7)21(17,18)12(5-9(13)14)8-2-3-20(15,16)6-8/h4,8H,2-3,5-6H2,1H3,(H,13,14)
InChIKeyBSGNUJSDDTXUTM-UHFFFAOYSA-N
XLogP-0.29
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid (CID 103414094) is 2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid is Cc1ncc(S(=O)(=O)N(CC(=O)O)C2CCS(=O)(=O)C2)s1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid?
The InChIKey is BSGNUJSDDTXUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6S3/c1-7-11-4-10(19-7)21(17,18)12(5-9(13)14)8-2-3-20(15,16)6-8/h4,8H,2-3,5-6H2,1H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid has a molecular weight of 354.43 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 103414094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).