2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid

C9H13N3O4S2 — CID 65267893

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid
SMILESCc1nsc(N(CC(=O)O)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H13N3O4S2/c1-6-10-9(17-11-6)12(4-8(13)14)7-2-3-18(15,16)5-7/h7H,2-5H2,1H3,(H,13,14)
InChIKeyRQTMDAPJJCYMJZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP-0.08
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid (PubChem CID 65267893) has the molecular formula C9H13N3O4S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid
PubChem CID65267893
Molecular FormulaC9H13N3O4S2
Molecular Weight291.35 g/mol
Exact Mass291.03
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid
SMILESCc1nsc(N(CC(=O)O)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H13N3O4S2/c1-6-10-9(17-11-6)12(4-8(13)14)7-2-3-18(15,16)5-7/h7H,2-5H2,1H3,(H,13,14)
InChIKeyRQTMDAPJJCYMJZ-UHFFFAOYSA-N
XLogP-0.08
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-0.08
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)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid (CID 65267893) is 2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid is Cc1nsc(N(CC(=O)O)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid?
The InChIKey is RQTMDAPJJCYMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S2/c1-6-10-9(17-11-6)12(4-8(13)14)7-2-3-18(15,16)5-7/h7H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid has a molecular weight of 291.35 g/mol, XLogP of -0.08, 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)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid is sourced from PubChem (CID 65267893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).