ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate

C27H24F3NO3S2 — CID 68839267

IUPACethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(SCc2cccc3sc(-c4ccc(C(F)(F)F)cc4)nc23)cc1
InChIInChI=1S/C27H24F3NO3S2/c1-3-22(26(32)33-4-2)34-20-12-14-21(15-13-20)35-16-18-6-5-7-23-24(18)31-25(36-23)17-8-10-19(11-9-17)27(28,29)30/h5-15,22H,3-4,16H2,1-2H3
InChIKeyRXNCWLAVEPIKAC-UHFFFAOYSA-N
MW531.62 g/mol
LogP7.99
Rot. Bonds9

About ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate

ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate (PubChem CID 68839267) has the molecular formula C27H24F3NO3S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate
PubChem CID68839267
Molecular FormulaC27H24F3NO3S2
Molecular Weight531.62 g/mol
Exact Mass531.11
IUPAC Nameethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(SCc2cccc3sc(-c4ccc(C(F)(F)F)cc4)nc23)cc1
InChIInChI=1S/C27H24F3NO3S2/c1-3-22(26(32)33-4-2)34-20-12-14-21(15-13-20)35-16-18-6-5-7-23-24(18)31-25(36-23)17-8-10-19(11-9-17)27(28,29)30/h5-15,22H,3-4,16H2,1-2H3
InChIKeyRXNCWLAVEPIKAC-UHFFFAOYSA-N
XLogP7.99
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate?
The IUPAC name of ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate (CID 68839267) is ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate?
The canonical SMILES for ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate is CCOC(=O)C(CC)Oc1ccc(SCc2cccc3sc(-c4ccc(C(F)(F)F)cc4)nc23)cc1.
What is the InChIKey of ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate?
The InChIKey is RXNCWLAVEPIKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO3S2/c1-3-22(26(32)33-4-2)34-20-12-14-21(15-13-20)35-16-18-6-5-7-23-24(18)31-25(36-23)17-8-10-19(11-9-17)27(28,29)30/h5-15,22H,3-4,16H2,1-2H3.
What are the key properties of ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate?
ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate has a molecular weight of 531.62 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate is sourced from PubChem (CID 68839267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).