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

C9H11NO4S2 — CID 115048834

IUPAC4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2CCCS2(=O)=O)c(C(=O)O)s1
InChIInChI=1S/C9H11NO4S2/c1-5-10-7(8(15-5)9(11)12)6-3-2-4-16(6,13)14/h6H,2-4H2,1H3,(H,11,12)
InChIKeyQQMVVHWLZQJAEA-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.40
Rot. Bonds2

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

4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 115048834) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID115048834
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Name4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2CCCS2(=O)=O)c(C(=O)O)s1
InChIInChI=1S/C9H11NO4S2/c1-5-10-7(8(15-5)9(11)12)6-3-2-4-16(6,13)14/h6H,2-4H2,1H3,(H,11,12)
InChIKeyQQMVVHWLZQJAEA-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 115046072
2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 115037360
2-methyl-4-piperidin-4-yl-1,3-thiazole-5-carboxylic acid
CID 105484003
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 115088350
1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 43092215
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
2-cyclobutyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64982497
2-chloro-4-cyclobutyl-1,3-thiazole-5-carboxylic acid
CID 105471885
ethane;4-(hydroxymethyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 143933478
4-methyl-2-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 80620012
4-cyclohexyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226726

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid (CID 115048834) is 4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C2CCCS2(=O)=O)c(C(=O)O)s1.
What is the InChIKey of 4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QQMVVHWLZQJAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S2/c1-5-10-7(8(15-5)9(11)12)6-3-2-4-16(6,13)14/h6H,2-4H2,1H3,(H,11,12).
What are the key properties of 4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid?
4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.40, 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)-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115048834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).