1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol

C14H22N2O4S — CID 171891200

IUPAC1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C14H22N2O4S/c1-15-7-6-13(17)14(18)11-4-2-5-12(10-11)16-8-3-9-21(16,19)20/h2,4-5,10,13-15,17-18H,3,6-9H2,1H3
InChIKeyNNPKDPLKEFMDJU-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.23
Rot. Bonds6

About 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol

1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171891200) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171891200
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C14H22N2O4S/c1-15-7-6-13(17)14(18)11-4-2-5-12(10-11)16-8-3-9-21(16,19)20/h2,4-5,10,13-15,17-18H,3,6-9H2,1H3
InChIKeyNNPKDPLKEFMDJU-UHFFFAOYSA-N
XLogP0.23
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol with MolForge

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Related Compounds

1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820859
4-(methylamino)-1-(3-piperidin-1-ylphenyl)butane-1,2-diol
CID 171891043
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901948
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanamide
CID 171900157
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(methylamino)propyl]benzamide
CID 119433279
N-[1-[3-(1,1-dioxothiazinan-2-yl)phenyl]ethyl]propan-1-amine
CID 116814547
N-[3,4-dihydroxy-4-(3-pyrrolidin-1-ylphenyl)butyl]acetamide
CID 171883824
N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-N-methylacetamide
CID 146128516
ethane;2-(3-methylphenyl)-1,2-thiazolidine 1,1-dioxide
CID 166090798
N-[(4-cyclopropylphenyl)methyl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethanamine
CID 126827114
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(thiolan-2-ylmethyl)ethanamine
CID 84589128
[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695746

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol (CID 171891200) is 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is NNPKDPLKEFMDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-15-7-6-13(17)14(18)11-4-2-5-12(10-11)16-8-3-9-21(16,19)20/h2,4-5,10,13-15,17-18H,3,6-9H2,1H3.
What are the key properties of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol?
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol has a molecular weight of 314.41 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171891200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).