fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate

C18H14F4N4O2S2 — CID 143570778

IUPACfluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nc(CCNc2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cs1)OF
InChIInChI=1S/C18H14F4N4O2S2/c19-18(20,21)13-3-1-11(2-4-13)12-7-24-16(25-8-12)23-6-5-14-9-29-17(26-14)30-10-15(27)28-22/h1-4,7-9H,5-6,10H2,(H,23,24,25)
InChIKeyDSOMGIOPYSDMIG-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.79
Rot. Bonds8

About fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate

fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate (PubChem CID 143570778) has the molecular formula C18H14F4N4O2S2 and a molecular weight of 458.46 g/mol. Its IUPAC name is fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namefluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate
PubChem CID143570778
Molecular FormulaC18H14F4N4O2S2
Molecular Weight458.46 g/mol
Exact Mass458.05
IUPAC Namefluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nc(CCNc2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cs1)OF
InChIInChI=1S/C18H14F4N4O2S2/c19-18(20,21)13-3-1-11(2-4-13)12-7-24-16(25-8-12)23-6-5-14-9-29-17(26-14)30-10-15(27)28-22/h1-4,7-9H,5-6,10H2,(H,23,24,25)
InChIKeyDSOMGIOPYSDMIG-UHFFFAOYSA-N
XLogP4.79
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate?
The IUPAC name of fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate (CID 143570778) is fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate is O=C(CSc1nc(CCNc2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cs1)OF.
What is the InChIKey of fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate?
The InChIKey is DSOMGIOPYSDMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O2S2/c19-18(20,21)13-3-1-11(2-4-13)12-7-24-16(25-8-12)23-6-5-14-9-29-17(26-14)30-10-15(27)28-22/h1-4,7-9H,5-6,10H2,(H,23,24,25).
What are the key properties of fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate?
fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate has a molecular weight of 458.46 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[[4-[2-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 143570778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).