2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid

C9H11NO4S2 — CID 115090878

IUPAC2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CCCS2(=O)=O)s1
InChIInChI=1S/C9H11NO4S2/c11-9(12)7-5-10-8(15-7)4-6-2-1-3-16(6,13)14/h5-6H,1-4H2,(H,11,12)
InChIKeyGXSVUDZFXJNATA-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.96
Rot. Bonds3

About 2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid

2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 115090878) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID115090878
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Name2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CCCS2(=O)=O)s1
InChIInChI=1S/C9H11NO4S2/c11-9(12)7-5-10-8(15-7)4-6-2-1-3-16(6,13)14/h5-6H,1-4H2,(H,11,12)
InChIKeyGXSVUDZFXJNATA-UHFFFAOYSA-N
XLogP0.96
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid (CID 115090878) is 2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(CC2CCCS2(=O)=O)s1.
What is the InChIKey of 2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GXSVUDZFXJNATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S2/c11-9(12)7-5-10-8(15-7)4-6-2-1-3-16(6,13)14/h5-6H,1-4H2,(H,11,12).
What are the key properties of 2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid?
2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115090878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).