2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid

C9H11N3O5S2 — CID 60845562

IUPAC2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cnns1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11N3O5S2/c13-8(14)4-12(6-1-2-19(16,17)5-6)9(15)7-3-10-11-18-7/h3,6H,1-2,4-5H2,(H,13,14)
InChIKeyJQCJSBPBKYCGAS-UHFFFAOYSA-N
MW305.34 g/mol
LogP-0.75
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid (PubChem CID 60845562) has the molecular formula C9H11N3O5S2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid
PubChem CID60845562
Molecular FormulaC9H11N3O5S2
Molecular Weight305.34 g/mol
Exact Mass305.01
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cnns1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11N3O5S2/c13-8(14)4-12(6-1-2-19(16,17)5-6)9(15)7-3-10-11-18-7/h3,6H,1-2,4-5H2,(H,13,14)
InChIKeyJQCJSBPBKYCGAS-UHFFFAOYSA-N
XLogP-0.75
TPSA117.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid
CID 60845563
2-[(1,1-dioxothiolan-3-yl)-(5-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 60843992
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205
2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61213682
2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
CID 60845900
2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid
CID 60843825
2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid
CID 81116813
2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
CID 60845907
2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60843658
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylcarbamoyl)amino]acetic acid
CID 61209827
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60843829

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid (CID 60845562) is 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid is O=C(O)CN(C(=O)c1cnns1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid?
The InChIKey is JQCJSBPBKYCGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5S2/c13-8(14)4-12(6-1-2-19(16,17)5-6)9(15)7-3-10-11-18-7/h3,6H,1-2,4-5H2,(H,13,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid has a molecular weight of 305.34 g/mol, XLogP of -0.75, 4 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)-(thiadiazole-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 60845562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).