(3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C27H20F3NO4S — CID 52916594

IUPAC(3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCOc1ccc2cc(Cc3cc(=O)n4c(c3-c3cccc(C(F)(F)F)c3)SC[C@H]4C(=O)O)ccc2c1
InChIInChI=1S/C27H20F3NO4S/c1-35-21-8-7-16-9-15(5-6-17(16)12-21)10-19-13-23(32)31-22(26(33)34)14-36-25(31)24(19)18-3-2-4-20(11-18)27(28,29)30/h2-9,11-13,22H,10,14H2,1H3,(H,33,34)/t22-/m0/s1
InChIKeyNZDZPNCTTLDBMM-QFIPXVFZSA-N
MW511.52 g/mol
LogP6.02
Rot. Bonds5

About (3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 52916594) has the molecular formula C27H20F3NO4S and a molecular weight of 511.52 g/mol. Its IUPAC name is (3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID52916594
Molecular FormulaC27H20F3NO4S
Molecular Weight511.52 g/mol
Exact Mass511.11
IUPAC Name(3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCOc1ccc2cc(Cc3cc(=O)n4c(c3-c3cccc(C(F)(F)F)c3)SC[C@H]4C(=O)O)ccc2c1
InChIInChI=1S/C27H20F3NO4S/c1-35-21-8-7-16-9-15(5-6-17(16)12-21)10-19-13-23(32)31-22(26(33)34)14-36-25(31)24(19)18-3-2-4-20(11-18)27(28,29)30/h2-9,11-13,22H,10,14H2,1H3,(H,33,34)/t22-/m0/s1
InChIKeyNZDZPNCTTLDBMM-QFIPXVFZSA-N
XLogP6.02
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 52916594) is (3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is COc1ccc2cc(Cc3cc(=O)n4c(c3-c3cccc(C(F)(F)F)c3)SC[C@H]4C(=O)O)ccc2c1.
What is the InChIKey of (3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is NZDZPNCTTLDBMM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H20F3NO4S/c1-35-21-8-7-16-9-15(5-6-17(16)12-21)10-19-13-23(32)31-22(26(33)34)14-36-25(31)24(19)18-3-2-4-20(11-18)27(28,29)30/h2-9,11-13,22H,10,14H2,1H3,(H,33,34)/t22-/m0/s1.
What are the key properties of (3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 511.52 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 52916594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).