5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione

C10H13N3O4S — CID 10016021

IUPAC5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)N1[C@@H](CO)CS[C@H]1c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O4S/c1-5(15)13-6(3-14)4-18-9(13)7-2-11-10(17)12-8(7)16/h2,6,9,14H,3-4H2,1H3,(H2,11,12,16,17)/t6-,9-/m0/s1
InChIKeyIIJIDRDCSSNDOP-RCOVLWMOSA-N
MW271.30 g/mol
LogP-0.98
Rot. Bonds2

About 5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione

5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 10016021) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID10016021
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)N1[C@@H](CO)CS[C@H]1c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O4S/c1-5(15)13-6(3-14)4-18-9(13)7-2-11-10(17)12-8(7)16/h2,6,9,14H,3-4H2,1H3,(H2,11,12,16,17)/t6-,9-/m0/s1
InChIKeyIIJIDRDCSSNDOP-RCOVLWMOSA-N
XLogP-0.98
TPSA106.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4(1H,3H)-Pyrimidinedione, 1-(2-(2-(hydroxymethyl)-4-oxo-3-thiazolidinyl)ethyl)-5-methyl-
CID 464744
1-[(2R,5R)-2-(hydroxymethyl)-4-oxo-1,3-thiazolidin-5-yl]-5-methylpyrimidine-2,4-dione
CID 10061010
5-[(2R,4R)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione
CID 10265197
1-[(2R,5S)-2-(hydroxymethyl)-4-oxo-1,3-thiazolidin-5-yl]-5-methylpyrimidine-2,4-dione
CID 10467643
1-[(2R,5R)-3-acetyl-2-(hydroxymethyl)-1,3-thiazolidin-5-yl]-5-methylpyrimidine-2,4-dione
CID 10826993
(4R)-3-(2,4-dioxo-1H-pyrimidine-5-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 28773380
3-(2,4-dioxo-1H-pyrimidine-5-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43209510
3-(2,4-dioxo-1H-pyrimidine-5-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 55235124
3-(2,4-dioxo-1H-pyrimidine-5-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63782098
3-(2,4-dioxo-1H-pyrimidine-5-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63791312
3-(2,4-dioxo-1H-pyrimidine-5-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792923
1-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100937018

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione (CID 10016021) is 5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione is CC(=O)N1[C@@H](CO)CS[C@H]1c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is IIJIDRDCSSNDOP-RCOVLWMOSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-5(15)13-6(3-14)4-18-9(13)7-2-11-10(17)12-8(7)16/h2,6,9,14H,3-4H2,1H3,(H2,11,12,16,17)/t6-,9-/m0/s1.
What are the key properties of 5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione?
5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 271.30 g/mol, XLogP of -0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S)-3-acetyl-4-(hydroxymethyl)-1,3-thiazolidin-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10016021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).