methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate

C24H20F3NO4S2 — CID 20765979

IUPACmethyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate
SMILESCOC(=O)CC1COc2ccc(SCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2C1=O
InChIInChI=1S/C24H20F3NO4S2/c1-13-20(34-23(28-13)14-3-5-16(6-4-14)24(25,26)27)12-33-17-7-8-19-18(10-17)22(30)15(11-32-19)9-21(29)31-2/h3-8,10,15H,9,11-12H2,1-2H3
InChIKeyVFHWKAYOONZFCJ-UHFFFAOYSA-N
MW507.56 g/mol
LogP6.18
Rot. Bonds6

About methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate

methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate (PubChem CID 20765979) has the molecular formula C24H20F3NO4S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate
PubChem CID20765979
Molecular FormulaC24H20F3NO4S2
Molecular Weight507.56 g/mol
Exact Mass507.08
IUPAC Namemethyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate
SMILESCOC(=O)CC1COc2ccc(SCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2C1=O
InChIInChI=1S/C24H20F3NO4S2/c1-13-20(34-23(28-13)14-3-5-16(6-4-14)24(25,26)27)12-33-17-7-8-19-18(10-17)22(30)15(11-32-19)9-21(29)31-2/h3-8,10,15H,9,11-12H2,1-2H3
InChIKeyVFHWKAYOONZFCJ-UHFFFAOYSA-N
XLogP6.18
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate (CID 20765979) is methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate is COC(=O)CC1COc2ccc(SCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2C1=O.
What is the InChIKey of methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate?
The InChIKey is VFHWKAYOONZFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4S2/c1-13-20(34-23(28-13)14-3-5-16(6-4-14)24(25,26)27)12-33-17-7-8-19-18(10-17)22(30)15(11-32-19)9-21(29)31-2/h3-8,10,15H,9,11-12H2,1-2H3.
What are the key properties of methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate?
methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate has a molecular weight of 507.56 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4-oxo-2,3-dihydrochromen-3-yl]acetate is sourced from PubChem (CID 20765979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).