2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid

C9H11NO4S2 — CID 115090729

IUPAC2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCCCS2(=O)=O)s1
InChIInChI=1S/C9H11NO4S2/c11-9(12)6-5-10-8(15-6)7-3-1-2-4-16(7,13)14/h5,7H,1-4H2,(H,11,12)
InChIKeyLEVOTIRISYQAPO-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.48
Rot. Bonds2

About 2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid

2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 115090729) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID115090729
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Name2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCCCS2(=O)=O)s1
InChIInChI=1S/C9H11NO4S2/c11-9(12)6-5-10-8(15-6)7-3-1-2-4-16(7,13)14/h5,7H,1-4H2,(H,11,12)
InChIKeyLEVOTIRISYQAPO-UHFFFAOYSA-N
XLogP1.48
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid (CID 115090729) is 2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C2CCCCS2(=O)=O)s1.
What is the InChIKey of 2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is LEVOTIRISYQAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S2/c11-9(12)6-5-10-8(15-6)7-3-1-2-4-16(7,13)14/h5,7H,1-4H2,(H,11,12).
What are the key properties of 2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid?
2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115090729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).