ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate

C18H13ClF4N2O2S2 — CID 171713828

IUPACethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nc2cc(-c3ncc(C(F)(F)F)cc3Cl)c(F)cc2s1
InChIInChI=1S/C18H13ClF4N2O2S2/c1-3-27-16(26)8(2)28-17-25-13-5-10(12(20)6-14(13)29-17)15-11(19)4-9(7-24-15)18(21,22)23/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyXPWJYZZBGLRDSZ-MRVPVSSYSA-N
MW464.89 g/mol
LogP6.21
Rot. Bonds5

About ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate

ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate (PubChem CID 171713828) has the molecular formula C18H13ClF4N2O2S2 and a molecular weight of 464.89 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
PubChem CID171713828
Molecular FormulaC18H13ClF4N2O2S2
Molecular Weight464.89 g/mol
Exact Mass464.00
IUPAC Nameethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nc2cc(-c3ncc(C(F)(F)F)cc3Cl)c(F)cc2s1
InChIInChI=1S/C18H13ClF4N2O2S2/c1-3-27-16(26)8(2)28-17-25-13-5-10(12(20)6-14(13)29-17)15-11(19)4-9(7-24-15)18(21,22)23/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyXPWJYZZBGLRDSZ-MRVPVSSYSA-N
XLogP6.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.89
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate (CID 171713828) is ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate is CCOC(=O)[C@@H](C)Sc1nc2cc(-c3ncc(C(F)(F)F)cc3Cl)c(F)cc2s1.
What is the InChIKey of ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
The InChIKey is XPWJYZZBGLRDSZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H13ClF4N2O2S2/c1-3-27-16(26)8(2)28-17-25-13-5-10(12(20)6-14(13)29-17)15-11(19)4-9(7-24-15)18(21,22)23/h4-8H,3H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate has a molecular weight of 464.89 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 171713828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).