2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid

C10H13NO4S2 — CID 115090305

IUPAC2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C10H13NO4S2/c12-10(13)8-6-11-9(16-8)5-7-1-3-17(14,15)4-2-7/h6-7H,1-5H2,(H,12,13)
InChIKeySYVNGZVXLXMCFN-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.21
Rot. Bonds3

About 2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid

2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 115090305) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID115090305
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C10H13NO4S2/c12-10(13)8-6-11-9(16-8)5-7-1-3-17(14,15)4-2-7/h6-7H,1-5H2,(H,12,13)
InChIKeySYVNGZVXLXMCFN-UHFFFAOYSA-N
XLogP1.21
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.21
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-4-yl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid (CID 115090305) is 2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(CC2CCS(=O)(=O)CC2)s1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is SYVNGZVXLXMCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c12-10(13)8-6-11-9(16-8)5-7-1-3-17(14,15)4-2-7/h6-7H,1-5H2,(H,12,13).
What are the key properties of 2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid?
2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115090305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).