4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid

C33H31F3N2O4S — CID 58355885

IUPAC4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid
SMILESCCc1sc(-c2ccc(C(=O)O)cc2C)nc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H31F3N2O4S/c1-6-27-28(37-30(43-27)25-10-8-21(31(39)40)14-19(25)4)26-9-7-17(2)11-23(26)16-38-20(5)29(42-32(38)41)22-12-18(3)13-24(15-22)33(34,35)36/h7-15,20,29H,6,16H2,1-5H3,(H,39,40)/t20-,29-/m0/s1
InChIKeyDQEKQROZWWKYKP-WRONEBCDSA-N
MW608.68 g/mol
LogP8.76
Rot. Bonds7

About 4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid

4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid (PubChem CID 58355885) has the molecular formula C33H31F3N2O4S and a molecular weight of 608.68 g/mol. Its IUPAC name is 4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid
PubChem CID58355885
Molecular FormulaC33H31F3N2O4S
Molecular Weight608.68 g/mol
Exact Mass608.20
IUPAC Name4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid
SMILESCCc1sc(-c2ccc(C(=O)O)cc2C)nc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H31F3N2O4S/c1-6-27-28(37-30(43-27)25-10-8-21(31(39)40)14-19(25)4)26-9-7-17(2)11-23(26)16-38-20(5)29(42-32(38)41)22-12-18(3)13-24(15-22)33(34,35)36/h7-15,20,29H,6,16H2,1-5H3,(H,39,40)/t20-,29-/m0/s1
InChIKeyDQEKQROZWWKYKP-WRONEBCDSA-N
XLogP8.76
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid (CID 58355885) is 4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid is CCc1sc(-c2ccc(C(=O)O)cc2C)nc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid?
The InChIKey is DQEKQROZWWKYKP-WRONEBCDSA-N. The full InChI is InChI=1S/C33H31F3N2O4S/c1-6-27-28(37-30(43-27)25-10-8-21(31(39)40)14-19(25)4)26-9-7-17(2)11-23(26)16-38-20(5)29(42-32(38)41)22-12-18(3)13-24(15-22)33(34,35)36/h7-15,20,29H,6,16H2,1-5H3,(H,39,40)/t20-,29-/m0/s1.
What are the key properties of 4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid?
4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid has a molecular weight of 608.68 g/mol, XLogP of 8.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-4-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-1,3-thiazol-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 58355885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).