2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid

C24H19F4NO2S3 — CID 149385647

IUPAC2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1CSc1ccc2c(c1C)CC=C(CC(=O)O)S2
InChIInChI=1S/C24H19F4NO2S3/c1-12-16-5-4-15(10-22(30)31)33-20(16)8-7-19(12)32-11-21-13(2)29-23(34-21)14-3-6-17(18(25)9-14)24(26,27)28/h3-4,6-9H,5,10-11H2,1-2H3,(H,30,31)
InChIKeyYMNGRHRKBKMTSP-UHFFFAOYSA-N
MW525.61 g/mol
LogP7.88
Rot. Bonds6

About 2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid

2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid (PubChem CID 149385647) has the molecular formula C24H19F4NO2S3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid
PubChem CID149385647
Molecular FormulaC24H19F4NO2S3
Molecular Weight525.61 g/mol
Exact Mass525.05
IUPAC Name2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1CSc1ccc2c(c1C)CC=C(CC(=O)O)S2
InChIInChI=1S/C24H19F4NO2S3/c1-12-16-5-4-15(10-22(30)31)33-20(16)8-7-19(12)32-11-21-13(2)29-23(34-21)14-3-6-17(18(25)9-14)24(26,27)28/h3-4,6-9H,5,10-11H2,1-2H3,(H,30,31)
InChIKeyYMNGRHRKBKMTSP-UHFFFAOYSA-N
XLogP7.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid?
The IUPAC name of 2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid (CID 149385647) is 2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1CSc1ccc2c(c1C)CC=C(CC(=O)O)S2.
What is the InChIKey of 2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid?
The InChIKey is YMNGRHRKBKMTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4NO2S3/c1-12-16-5-4-15(10-22(30)31)33-20(16)8-7-19(12)32-11-21-13(2)29-23(34-21)14-3-6-17(18(25)9-14)24(26,27)28/h3-4,6-9H,5,10-11H2,1-2H3,(H,30,31).
What are the key properties of 2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid?
2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid has a molecular weight of 525.61 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-5-methyl-4H-thiochromen-2-yl]acetic acid is sourced from PubChem (CID 149385647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).