4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride

C9H13ClN2O2S — CID 171150549

IUPAC4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride
SMILESCl.Nc1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C9H12N2O2S.ClH/c10-8-2-4-9(5-3-8)11-6-1-7-14(11,12)13;/h2-5H,1,6-7,10H2;1H
InChIKeyXMQPLIOMOLFSLH-UHFFFAOYSA-N
MW248.73 g/mol
LogP1.23
Rot. Bonds1

About 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride

4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride (PubChem CID 171150549) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride.

Molecular Properties

Compound Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride
PubChem CID171150549
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride
SMILESCl.Nc1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C9H12N2O2S.ClH/c10-8-2-4-9(5-3-8)11-6-1-7-14(11,12)13;/h2-5H,1,6-7,10H2;1H
InChIKeyXMQPLIOMOLFSLH-UHFFFAOYSA-N
XLogP1.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(1,1-dioxothiazinan-2-yl)aniline
CID 16642506
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethanamine;hydrochloride
CID 75414041
2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline
CID 82864339
2-[4-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine
CID 82513963
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]formamide
CID 168653690
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylaniline
CID 16642516
2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-1,2-thiazolidine 1,1-dioxide
CID 166380566
2-(4-azidophenyl)-1,2-thiazolidine 1,1-dioxide
CID 137423175
(1R)-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylethanamine
CID 93256546
2,7-bis(1,1-dioxo-1,2-thiazolidin-2-yl)fluoren-9-one
CID 127038162
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 53499513

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride?
The IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride (CID 171150549) is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride.
What is the SMILES notation for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride?
The canonical SMILES for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride is Cl.Nc1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride?
The InChIKey is XMQPLIOMOLFSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S.ClH/c10-8-2-4-9(5-3-8)11-6-1-7-14(11,12)13;/h2-5H,1,6-7,10H2;1H.
What are the key properties of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride?
4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride has a molecular weight of 248.73 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride is sourced from PubChem (CID 171150549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).