2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid

C32H26F6N4O5S — CID 56968739

IUPAC2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2ncc(C(=O)O)s2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H26F6N4O5S/c1-16-27(18-10-19(31(33,34)35)13-20(11-18)32(36,37)38)47-30(45)42(16)15-23-21(5-7-26(40-23)41-8-3-9-41)22-12-17(4-6-24(22)46-2)28-39-14-25(48-28)29(43)44/h4-7,10-14,16,27H,3,8-9,15H2,1-2H3,(H,43,44)/t16-,27-/m0/s1
InChIKeyLWKFKUNOTDKLNR-OQRWROFFSA-N
MW692.64 g/mol
LogP7.91
Rot. Bonds8

About 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid

2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 56968739) has the molecular formula C32H26F6N4O5S and a molecular weight of 692.64 g/mol. Its IUPAC name is 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID56968739
Molecular FormulaC32H26F6N4O5S
Molecular Weight692.64 g/mol
Exact Mass692.15
IUPAC Name2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2ncc(C(=O)O)s2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H26F6N4O5S/c1-16-27(18-10-19(31(33,34)35)13-20(11-18)32(36,37)38)47-30(45)42(16)15-23-21(5-7-26(40-23)41-8-3-9-41)22-12-17(4-6-24(22)46-2)28-39-14-25(48-28)29(43)44/h4-7,10-14,16,27H,3,8-9,15H2,1-2H3,(H,43,44)/t16-,27-/m0/s1
InChIKeyLWKFKUNOTDKLNR-OQRWROFFSA-N
XLogP7.91
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.64
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid (CID 56968739) is 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid is COc1ccc(-c2ncc(C(=O)O)s2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LWKFKUNOTDKLNR-OQRWROFFSA-N. The full InChI is InChI=1S/C32H26F6N4O5S/c1-16-27(18-10-19(31(33,34)35)13-20(11-18)32(36,37)38)47-30(45)42(16)15-23-21(5-7-26(40-23)41-8-3-9-41)22-12-17(4-6-24(22)46-2)28-39-14-25(48-28)29(43)44/h4-7,10-14,16,27H,3,8-9,15H2,1-2H3,(H,43,44)/t16-,27-/m0/s1.
What are the key properties of 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid?
2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 692.64 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 56968739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).