(2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid

C19H16F2N2O6S — CID 159850302

IUPAC(2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid
SMILESC[C@@H](CC(=O)N1C(=O)[C@H](Cc2cscn2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H16F2N2O6S/c1-9(10-2-3-13-14(5-10)29-19(20,21)28-13)4-15(24)23-16(18(26)27)12(17(23)25)6-11-7-30-8-22-11/h2-3,5,7-9,12,16H,4,6H2,1H3,(H,26,27)/t9-,12+,16-/m0/s1
InChIKeyUMWJWJMFQGLAMX-DUZHOBMZSA-N
MW438.41 g/mol
LogP2.64
Rot. Bonds6

About (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid

(2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid (PubChem CID 159850302) has the molecular formula C19H16F2N2O6S and a molecular weight of 438.41 g/mol. Its IUPAC name is (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid
PubChem CID159850302
Molecular FormulaC19H16F2N2O6S
Molecular Weight438.41 g/mol
Exact Mass438.07
IUPAC Name(2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid
SMILESC[C@@H](CC(=O)N1C(=O)[C@H](Cc2cscn2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H16F2N2O6S/c1-9(10-2-3-13-14(5-10)29-19(20,21)28-13)4-15(24)23-16(18(26)27)12(17(23)25)6-11-7-30-8-22-11/h2-3,5,7-9,12,16H,4,6H2,1H3,(H,26,27)/t9-,12+,16-/m0/s1
InChIKeyUMWJWJMFQGLAMX-DUZHOBMZSA-N
XLogP2.64
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid (CID 159850302) is (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid is C[C@@H](CC(=O)N1C(=O)[C@H](Cc2cscn2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid?
The InChIKey is UMWJWJMFQGLAMX-DUZHOBMZSA-N. The full InChI is InChI=1S/C19H16F2N2O6S/c1-9(10-2-3-13-14(5-10)29-19(20,21)28-13)4-15(24)23-16(18(26)27)12(17(23)25)6-11-7-30-8-22-11/h2-3,5,7-9,12,16H,4,6H2,1H3,(H,26,27)/t9-,12+,16-/m0/s1.
What are the key properties of (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid?
(2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid has a molecular weight of 438.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 159850302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).