methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate

C6H11NO4S — CID 21363461

IUPACmethyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)N1CSCC1C(O)O
InChIInChI=1S/C6H11NO4S/c1-11-6(10)7-3-12-2-4(7)5(8)9/h4-5,8-9H,2-3H2,1H3
InChIKeyXWRBMKIYWRIFNF-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.56
Rot. Bonds1

About methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate

methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 21363461) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate
PubChem CID21363461
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Namemethyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)N1CSCC1C(O)O
InChIInChI=1S/C6H11NO4S/c1-11-6(10)7-3-12-2-4(7)5(8)9/h4-5,8-9H,2-3H2,1H3
InChIKeyXWRBMKIYWRIFNF-UHFFFAOYSA-N
XLogP-0.56
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate
CID 91131187
Carbanide;methyl 4-(dihydroxymethyl)-1,3-thiazolidin-2-ide-3-carboxylate;yttrium
CID 59870089
3-[(2S)-1-hydroxypropan-2-yl]-1,3-thiazolidin-2-one
CID 140984584
3-(2-Hydroxyethyl)-4-methyl-1,3-thiazolidin-2-one
CID 174527594
4-(Hydroxymethyl)-3-methyl-1,3-thiazolidin-2-one
CID 84763029
3-Ethyl-4-(hydroxymethyl)-1,3-thiazolidin-2-one
CID 84764416
4-(Hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one
CID 84767001

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate?
The IUPAC name of methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate (CID 21363461) is methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate is COC(=O)N1CSCC1C(O)O.
What is the InChIKey of methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate?
The InChIKey is XWRBMKIYWRIFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-11-6(10)7-3-12-2-4(7)5(8)9/h4-5,8-9H,2-3H2,1H3.
What are the key properties of methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate?
methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 193.22 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dihydroxymethyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 21363461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).