3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid

C9H11NO4S2 — CID 63639692

IUPAC3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CCCS1(=O)=O
InChIInChI=1S/C9H11NO4S2/c11-9(12)8-7(2-4-15-8)6-10-3-1-5-16(10,13)14/h2,4H,1,3,5-6H2,(H,11,12)
InChIKeyMJKCLDHZCRZNRV-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.98
Rot. Bonds3

About 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid

3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63639692) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63639692
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Name3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CCCS1(=O)=O
InChIInChI=1S/C9H11NO4S2/c11-9(12)8-7(2-4-15-8)6-10-3-1-5-16(10,13)14/h2,4H,1,3,5-6H2,(H,11,12)
InChIKeyMJKCLDHZCRZNRV-UHFFFAOYSA-N
XLogP0.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(thiophen-2-ylmethyl)-1,2-thiazolidine 1,1-dioxide
CID 82127178
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
3-(pyrrol-1-ylmethyl)thiophene-2-carboxylic acid
CID 14910436
3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639879
3-[(4-aminopiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63641091
3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid
CID 63639685
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639561
3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103251408
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid
CID 98566283
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63640940
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
CID 113441793

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid (CID 63639692) is 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1CCCS1(=O)=O.
What is the InChIKey of 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is MJKCLDHZCRZNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S2/c11-9(12)8-7(2-4-15-8)6-10-3-1-5-16(10,13)14/h2,4H,1,3,5-6H2,(H,11,12).
What are the key properties of 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid?
3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).