4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid

C8H9NO4S2 — CID 115046072

IUPAC4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1C1CCCS1(=O)=O
InChIInChI=1S/C8H9NO4S2/c10-8(11)7-6(9-4-14-7)5-2-1-3-15(5,12)13/h4-5H,1-3H2,(H,10,11)
InChIKeyDYYWHHVJNADVQW-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.09
Rot. Bonds2

About 4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid

4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 115046072) has the molecular formula C8H9NO4S2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID115046072
Molecular FormulaC8H9NO4S2
Molecular Weight247.30 g/mol
Exact Mass247.00
IUPAC Name4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1C1CCCS1(=O)=O
InChIInChI=1S/C8H9NO4S2/c10-8(11)7-6(9-4-14-7)5-2-1-3-15(5,12)13/h4-5H,1-3H2,(H,10,11)
InChIKeyDYYWHHVJNADVQW-UHFFFAOYSA-N
XLogP1.09
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 115048834
4-(oxolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 115021656
4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid
CID 115037359
1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 115088350
4-cyclopentyl-N-(1,1-dioxothian-4-yl)-1,3-thiazole-5-carboxamide
CID 75522417
2-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]acetic acid
CID 115082868
2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde
CID 115088374
4-cyclopropyl-N-hydroxy-1,3-thiazole-5-carboxamide
CID 130890993
2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanamine
CID 115088417
2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 117153310
3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103251408
1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 115088406

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid (CID 115046072) is 4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1scnc1C1CCCS1(=O)=O.
What is the InChIKey of 4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DYYWHHVJNADVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S2/c10-8(11)7-6(9-4-14-7)5-2-1-3-15(5,12)13/h4-5H,1-3H2,(H,10,11).
What are the key properties of 4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid?
4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115046072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).