2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid

C35H37FN2O7S — CID 24954084

IUPAC2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCc2ccc(N3C(=O)[C@H](CC[C@H](O)c4ccc(F)cc4)[C@H]3c3ccc(CCC(O)(CO)CO)cc3)cc2)n1
InChIInChI=1S/C35H37FN2O7S/c36-26-10-8-24(9-11-26)30(41)15-14-28-32(25-6-1-23(2-7-25)17-18-35(45,20-39)21-40)38(33(28)42)27-12-3-22(4-13-27)5-16-31-37-29(19-46-31)34(43)44/h1-4,6-13,19,28,30,32,39-41,45H,5,14-18,20-21H2,(H,43,44)/t28-,30+,32-/m1/s1
InChIKeyHZKLHHJGRNEOQR-DQQHMPIDSA-N
MW648.75 g/mol
LogP4.63
Rot. Bonds15

About 2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 24954084) has the molecular formula C35H37FN2O7S and a molecular weight of 648.75 g/mol. Its IUPAC name is 2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID24954084
Molecular FormulaC35H37FN2O7S
Molecular Weight648.75 g/mol
Exact Mass648.23
IUPAC Name2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCc2ccc(N3C(=O)[C@H](CC[C@H](O)c4ccc(F)cc4)[C@H]3c3ccc(CCC(O)(CO)CO)cc3)cc2)n1
InChIInChI=1S/C35H37FN2O7S/c36-26-10-8-24(9-11-26)30(41)15-14-28-32(25-6-1-23(2-7-25)17-18-35(45,20-39)21-40)38(33(28)42)27-12-3-22(4-13-27)5-16-31-37-29(19-46-31)34(43)44/h1-4,6-13,19,28,30,32,39-41,45H,5,14-18,20-21H2,(H,43,44)/t28-,30+,32-/m1/s1
InChIKeyHZKLHHJGRNEOQR-DQQHMPIDSA-N
XLogP4.63
TPSA151.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.75
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid (CID 24954084) is 2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CCc2ccc(N3C(=O)[C@H](CC[C@H](O)c4ccc(F)cc4)[C@H]3c3ccc(CCC(O)(CO)CO)cc3)cc2)n1.
What is the InChIKey of 2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HZKLHHJGRNEOQR-DQQHMPIDSA-N. The full InChI is InChI=1S/C35H37FN2O7S/c36-26-10-8-24(9-11-26)30(41)15-14-28-32(25-6-1-23(2-7-25)17-18-35(45,20-39)21-40)38(33(28)42)27-12-3-22(4-13-27)5-16-31-37-29(19-46-31)34(43)44/h1-4,6-13,19,28,30,32,39-41,45H,5,14-18,20-21H2,(H,43,44)/t28-,30+,32-/m1/s1.
What are the key properties of 2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 648.75 g/mol, XLogP of 4.63, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 24954084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).