methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate

C23H20F3NO2S2 — CID 59113644

IUPACmethyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(SCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2)CC1
InChIInChI=1S/C23H20F3NO2S2/c1-14-19(31-20(27-14)15-3-5-17(6-4-15)23(24,25)26)13-30-18-9-7-16(8-10-18)22(11-12-22)21(28)29-2/h3-10H,11-13H2,1-2H3
InChIKeyUCGFTBBBKVSGMW-UHFFFAOYSA-N
MW463.55 g/mol
LogP6.63
Rot. Bonds6

About methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 59113644) has the molecular formula C23H20F3NO2S2 and a molecular weight of 463.55 g/mol. Its IUPAC name is methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate
PubChem CID59113644
Molecular FormulaC23H20F3NO2S2
Molecular Weight463.55 g/mol
Exact Mass463.09
IUPAC Namemethyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(SCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2)CC1
InChIInChI=1S/C23H20F3NO2S2/c1-14-19(31-20(27-14)15-3-5-17(6-4-15)23(24,25)26)13-30-18-9-7-16(8-10-18)22(11-12-22)21(28)29-2/h3-10H,11-13H2,1-2H3
InChIKeyUCGFTBBBKVSGMW-UHFFFAOYSA-N
XLogP6.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate (CID 59113644) is methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(SCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2)CC1.
What is the InChIKey of methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is UCGFTBBBKVSGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO2S2/c1-14-19(31-20(27-14)15-3-5-17(6-4-15)23(24,25)26)13-30-18-9-7-16(8-10-18)22(11-12-22)21(28)29-2/h3-10H,11-13H2,1-2H3.
What are the key properties of methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 463.55 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59113644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).