2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid

C9H11N3O5S2 — CID 80518587

IUPAC2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1csnn1
InChIInChI=1S/C9H11N3O5S2/c13-8(14)3-6-5-19(16,17)2-1-12(6)9(15)7-4-18-11-10-7/h4,6H,1-3,5H2,(H,13,14)
InChIKeyZUFOGYIPMLQQPS-UHFFFAOYSA-N
MW305.34 g/mol
LogP-0.75
Rot. Bonds3

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

2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518587) has the molecular formula C9H11N3O5S2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518587
Molecular FormulaC9H11N3O5S2
Molecular Weight305.34 g/mol
Exact Mass305.01
IUPAC Name2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1csnn1
InChIInChI=1S/C9H11N3O5S2/c13-8(14)3-6-5-19(16,17)2-1-12(6)9(15)7-4-18-11-10-7/h4,6H,1-3,5H2,(H,13,14)
InChIKeyZUFOGYIPMLQQPS-UHFFFAOYSA-N
XLogP-0.75
TPSA117.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid (CID 80518587) is 2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)c1csnn1.
What is the InChIKey of 2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is ZUFOGYIPMLQQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5S2/c13-8(14)3-6-5-19(16,17)2-1-12(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-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 305.34 g/mol, XLogP of -0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).