(3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12F3N3O4S — CID 120951136

IUPAC(3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cnc3n(c2=O)CCS3)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F3N3O4S/c14-13(15,16)8-5-18(4-7(8)11(22)23)9(20)6-3-17-12-19(10(6)21)1-2-24-12/h3,7-8H,1-2,4-5H2,(H,22,23)/t7-,8-/m1/s1
InChIKeyRXUPTROFXOGRPR-HTQZYQBOSA-N
MW363.32 g/mol
LogP0.68
Rot. Bonds2

About (3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951136) has the molecular formula C13H12F3N3O4S and a molecular weight of 363.32 g/mol. Its IUPAC name is (3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951136
Molecular FormulaC13H12F3N3O4S
Molecular Weight363.32 g/mol
Exact Mass363.05
IUPAC Name(3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cnc3n(c2=O)CCS3)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F3N3O4S/c14-13(15,16)8-5-18(4-7(8)11(22)23)9(20)6-3-17-12-19(10(6)21)1-2-24-12/h3,7-8H,1-2,4-5H2,(H,22,23)/t7-,8-/m1/s1
InChIKeyRXUPTROFXOGRPR-HTQZYQBOSA-N
XLogP0.68
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951136) is (3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2cnc3n(c2=O)CCS3)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RXUPTROFXOGRPR-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H12F3N3O4S/c14-13(15,16)8-5-18(4-7(8)11(22)23)9(20)6-3-17-12-19(10(6)21)1-2-24-12/h3,7-8H,1-2,4-5H2,(H,22,23)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 363.32 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).