5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid

C11H13NO4S — CID 63653009

IUPAC5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid
SMILESCc1ccc(N2CCCS2(=O)=O)cc1C(=O)O
InChIInChI=1S/C11H13NO4S/c1-8-3-4-9(7-10(8)11(13)14)12-5-2-6-17(12,15)16/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyNVPKJBFHTFKWKC-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.23
Rot. Bonds2

About 5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid

5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid (PubChem CID 63653009) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid
PubChem CID63653009
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid
SMILESCc1ccc(N2CCCS2(=O)=O)cc1C(=O)O
InChIInChI=1S/C11H13NO4S/c1-8-3-4-9(7-10(8)11(13)14)12-5-2-6-17(12,15)16/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyNVPKJBFHTFKWKC-UHFFFAOYSA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxybenzoic acid
CID 71252082
methyl N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]carbamate
CID 7638849
(2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid
CID 119942706
N-(3-chlorophenyl)-5-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide
CID 151521075
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]piperidine-4-carboxylic acid
CID 119349201
(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid
CID 119368089
ethyl N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]carbamate
CID 7638850
1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-(4-methylphenyl)urea
CID 30375019
ethane;2-(3-methylphenyl)-1,2-thiazolidine 1,1-dioxide
CID 166090798
(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-4-methylpentanoic acid
CID 119363037
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 7627594
[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone
CID 119412461

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid?
The IUPAC name of 5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid (CID 63653009) is 5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid is Cc1ccc(N2CCCS2(=O)=O)cc1C(=O)O.
What is the InChIKey of 5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid?
The InChIKey is NVPKJBFHTFKWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8-3-4-9(7-10(8)11(13)14)12-5-2-6-17(12,15)16/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid?
5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 63653009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).