2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one

C22H18F3NOS2 — CID 91314231

IUPAC2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSC1CCc2ccccc2C1=O
InChIInChI=1S/C22H18F3NOS2/c1-13-19(12-28-18-11-8-14-4-2-3-5-17(14)20(18)27)29-21(26-13)15-6-9-16(10-7-15)22(23,24)25/h2-7,9-10,18H,8,11-12H2,1H3
InChIKeySDPCOLGZVYDHIM-UHFFFAOYSA-N
MW433.52 g/mol
LogP6.57
Rot. Bonds4

About 2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one

2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 91314231) has the molecular formula C22H18F3NOS2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID91314231
Molecular FormulaC22H18F3NOS2
Molecular Weight433.52 g/mol
Exact Mass433.08
IUPAC Name2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSC1CCc2ccccc2C1=O
InChIInChI=1S/C22H18F3NOS2/c1-13-19(12-28-18-11-8-14-4-2-3-5-17(14)20(18)27)29-21(26-13)15-6-9-16(10-7-15)22(23,24)25/h2-7,9-10,18H,8,11-12H2,1H3
InChIKeySDPCOLGZVYDHIM-UHFFFAOYSA-N
XLogP6.57
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one (CID 91314231) is 2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSC1CCc2ccccc2C1=O.
What is the InChIKey of 2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SDPCOLGZVYDHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NOS2/c1-13-19(12-28-18-11-8-14-4-2-3-5-17(14)20(18)27)29-21(26-13)15-6-9-16(10-7-15)22(23,24)25/h2-7,9-10,18H,8,11-12H2,1H3.
What are the key properties of 2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 433.52 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 91314231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).