(5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone

C7H10N2O5S2 — CID 117213412

IUPAC(5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone
SMILESCC(C)S(=O)(=O)C(=O)C1=C(N)S(=O)(=O)N=C1
InChIInChI=1S/C7H10N2O5S2/c1-4(2)15(11,12)7(10)5-3-9-16(13,14)6(5)8/h3-4H,8H2,1-2H3
InChIKeyVLVHZXMAMWTBQQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP-1.08
Rot. Bonds2

About (5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone

(5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone (PubChem CID 117213412) has the molecular formula C7H10N2O5S2 and a molecular weight of 266.30 g/mol. Its IUPAC name is (5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone.

Molecular Properties

Compound Name(5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone
PubChem CID117213412
Molecular FormulaC7H10N2O5S2
Molecular Weight266.30 g/mol
Exact Mass266.00
IUPAC Name(5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone
SMILESCC(C)S(=O)(=O)C(=O)C1=C(N)S(=O)(=O)N=C1
InChIInChI=1S/C7H10N2O5S2/c1-4(2)15(11,12)7(10)5-3-9-16(13,14)6(5)8/h3-4H,8H2,1-2H3
InChIKeyVLVHZXMAMWTBQQ-UHFFFAOYSA-N
XLogP-1.08
TPSA123.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone?
The IUPAC name of (5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone (CID 117213412) is (5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone.
What is the SMILES notation for (5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone?
The canonical SMILES for (5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone is CC(C)S(=O)(=O)C(=O)C1=C(N)S(=O)(=O)N=C1.
What is the InChIKey of (5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone?
The InChIKey is VLVHZXMAMWTBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O5S2/c1-4(2)15(11,12)7(10)5-3-9-16(13,14)6(5)8/h3-4H,8H2,1-2H3.
What are the key properties of (5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone?
(5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone has a molecular weight of 266.30 g/mol, XLogP of -1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,1-dioxo-1,2-thiazol-4-yl)-propan-2-ylsulfonylmethanone is sourced from PubChem (CID 117213412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).