3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid

C12H13NO5S2 — CID 43361535

IUPAC3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H13NO5S2/c14-12(15)10-6-19-7-13(10)20(16,17)9-1-2-11-8(5-9)3-4-18-11/h1-2,5,10H,3-4,6-7H2,(H,14,15)
InChIKeyAHHUIAQTCAVTGQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.77
Rot. Bonds3

About 3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid

3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43361535) has the molecular formula C12H13NO5S2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID43361535
Molecular FormulaC12H13NO5S2
Molecular Weight315.37 g/mol
Exact Mass315.02
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H13NO5S2/c14-12(15)10-6-19-7-13(10)20(16,17)9-1-2-11-8(5-9)3-4-18-11/h1-2,5,10H,3-4,6-7H2,(H,14,15)
InChIKeyAHHUIAQTCAVTGQ-UHFFFAOYSA-N
XLogP0.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61141879
3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43113873
3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43172981
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
2-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]acetic acid
CID 61372462
3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361529
3-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361514
(6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 166283554
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-ol
CID 66291738
(2R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2-methylpiperazine
CID 82756085
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid (CID 43361535) is 3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1S(=O)(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AHHUIAQTCAVTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S2/c14-12(15)10-6-19-7-13(10)20(16,17)9-1-2-11-8(5-9)3-4-18-11/h1-2,5,10H,3-4,6-7H2,(H,14,15).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid?
3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43361535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).