2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid

C9H11N3O5S2 — CID 65214656

IUPAC2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1csnn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11N3O5S2/c13-8(14)3-12(6-1-2-19(16,17)5-6)9(15)7-4-18-11-10-7/h4,6H,1-3,5H2,(H,13,14)
InChIKeyNBKXYPVIBNTCCE-UHFFFAOYSA-N
MW305.34 g/mol
LogP-0.75
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid (PubChem CID 65214656) 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-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid
PubChem CID65214656
Molecular FormulaC9H11N3O5S2
Molecular Weight305.34 g/mol
Exact Mass305.01
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1csnn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11N3O5S2/c13-8(14)3-12(6-1-2-19(16,17)5-6)9(15)7-4-18-11-10-7/h4,6H,1-3,5H2,(H,13,14)
InChIKeyNBKXYPVIBNTCCE-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-[Carboxymethyl(thiadiazole-4-carbonyl)amino]acetic acid
CID 65214194
4-Methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid
CID 65214236
2-[Cyclopropyl(thiadiazole-4-carbonyl)amino]acetic acid
CID 65214237
2-[Butan-2-yl(thiadiazole-4-carbonyl)amino]acetic acid
CID 65214238
3-(Thiadiazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65214288
2-[Propyl(thiadiazole-4-carbonyl)amino]acetic acid
CID 65214343
2-Methyl-3-(thiadiazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65214396
2-Ethyl-3-(thiadiazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65214397
2-Propyl-3-(thiadiazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65214398
2-Propan-2-yl-3-(thiadiazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65214448
2-Cyclopropyl-3-(thiadiazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65214449
(4R)-3-(thiadiazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65214603

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid (CID 65214656) is 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid is O=C(O)CN(C(=O)c1csnn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid?
The InChIKey is NBKXYPVIBNTCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5S2/c13-8(14)3-12(6-1-2-19(16,17)5-6)9(15)7-4-18-11-10-7/h4,6H,1-3,5H2,(H,13,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-carbonyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-4-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-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 65214656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).