3-methyl-4-[2-[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-4-yl]benzoic acid

C31H27F3N2O4S — CID 58356014

IUPAC3-methyl-4-[2-[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-4-yl]benzoic acid
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3nc(-c4ccc(C(=O)O)cc4C)cs3)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C31H27F3N2O4S/c1-16-5-7-25(28-35-26(15-41-28)24-8-6-20(29(37)38)12-18(24)3)22(9-16)14-36-19(4)27(40-30(36)39)21-10-17(2)11-23(13-21)31(32,33)34/h5-13,15,19,27H,14H2,1-4H3,(H,37,38)/t19-,27-/m0/s1
InChIKeyONBUIOKQBRGUAT-PPHZAIPVSA-N
MW580.63 g/mol
LogP8.20
Rot. Bonds6

About 3-methyl-4-[2-[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-4-yl]benzoic acid

3-methyl-4-[2-[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-4-yl]benzoic acid (PubChem CID 58356014) has the molecular formula C31H27F3N2O4S and a molecular weight of 580.63 g/mol. Its IUPAC name is 3-methyl-4-[2-[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-4-yl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-[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-4-yl]benzoic acid
PubChem CID58356014
Molecular FormulaC31H27F3N2O4S
Molecular Weight580.63 g/mol
Exact Mass580.16
IUPAC Name3-methyl-4-[2-[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-4-yl]benzoic acid
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3nc(-c4ccc(C(=O)O)cc4C)cs3)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C31H27F3N2O4S/c1-16-5-7-25(28-35-26(15-41-28)24-8-6-20(29(37)38)12-18(24)3)22(9-16)14-36-19(4)27(40-30(36)39)21-10-17(2)11-23(13-21)31(32,33)34/h5-13,15,19,27H,14H2,1-4H3,(H,37,38)/t19-,27-/m0/s1
InChIKeyONBUIOKQBRGUAT-PPHZAIPVSA-N
XLogP8.20
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-4-[2-[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-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[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-4-yl]benzoic acid?
The IUPAC name of 3-methyl-4-[2-[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-4-yl]benzoic acid (CID 58356014) is 3-methyl-4-[2-[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-4-yl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[2-[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-4-yl]benzoic acid?
The canonical SMILES for 3-methyl-4-[2-[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-4-yl]benzoic acid is Cc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3nc(-c4ccc(C(=O)O)cc4C)cs3)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-4-[2-[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-4-yl]benzoic acid?
The InChIKey is ONBUIOKQBRGUAT-PPHZAIPVSA-N. The full InChI is InChI=1S/C31H27F3N2O4S/c1-16-5-7-25(28-35-26(15-41-28)24-8-6-20(29(37)38)12-18(24)3)22(9-16)14-36-19(4)27(40-30(36)39)21-10-17(2)11-23(13-21)31(32,33)34/h5-13,15,19,27H,14H2,1-4H3,(H,37,38)/t19-,27-/m0/s1.
What are the key properties of 3-methyl-4-[2-[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-4-yl]benzoic acid?
3-methyl-4-[2-[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-4-yl]benzoic acid has a molecular weight of 580.63 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[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-4-yl]benzoic acid is sourced from PubChem (CID 58356014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).