2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde

C10H15NO5S — CID 161175138

IUPAC2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde
SMILESC=O.CC(=O)N1C(C(=O)O)CSC1(C)C(C)=O
InChIInChI=1S/C9H13NO4S.CH2O/c1-5(11)9(3)10(6(2)12)7(4-15-9)8(13)14;1-2/h7H,4H2,1-3H3,(H,13,14);1H2
InChIKeyURRXBTDNYRQYCU-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.16
Rot. Bonds2

About 2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde

2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde (PubChem CID 161175138) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde.

Molecular Properties

Compound Name2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde
PubChem CID161175138
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde
SMILESC=O.CC(=O)N1C(C(=O)O)CSC1(C)C(C)=O
InChIInChI=1S/C9H13NO4S.CH2O/c1-5(11)9(3)10(6(2)12)7(4-15-9)8(13)14;1-2/h7H,4H2,1-3H3,(H,13,14);1H2
InChIKeyURRXBTDNYRQYCU-UHFFFAOYSA-N
XLogP0.16
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetyl-2-methyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde
CID 159636557
(4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12890003
(4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 11507718
3-acetyl-2-(5-acetyloxy-2-hydroxyphenyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 57088424
(4R)-3-acetyl-2,2-dimethyl-N-(trimethylsilylmethyl)-1,3-thiazolidine-4-carboxamide
CID 101498142
(3R)-8-methyl-4-[(2R)-2-methyl-3-sulfanylpropanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 88676857
(4R)-3-acetyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid
CID 130455241
(3S,7aR)-6-hydroxy-5,7a-dimethyl-7-oxo-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 132568228
(4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54245865
N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 20623462
1-acetyl-4-methylidenepiperidine-2-carboxylic acid
CID 167716664
3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 13254309

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde?
The IUPAC name of 2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde (CID 161175138) is 2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde.
What is the SMILES notation for 2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde?
The canonical SMILES for 2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde is C=O.CC(=O)N1C(C(=O)O)CSC1(C)C(C)=O.
What is the InChIKey of 2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde?
The InChIKey is URRXBTDNYRQYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S.CH2O/c1-5(11)9(3)10(6(2)12)7(4-15-9)8(13)14;1-2/h7H,4H2,1-3H3,(H,13,14);1H2.
What are the key properties of 2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde?
2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde has a molecular weight of 261.30 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde is sourced from PubChem (CID 161175138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).