(1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C21H17FN4O3S2 — CID 59443651

IUPAC(1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOC[C@H](O)c1csc(Nc2ncc(Sc3ccccn3)cc2Oc2ccc(F)cc2)n1
InChIInChI=1S/C21H17FN4O3S2/c22-13-4-6-14(7-5-13)29-18-9-15(31-19-3-1-2-8-23-19)10-24-20(18)26-21-25-16(12-30-21)17(28)11-27/h1-10,12,17,27-28H,11H2,(H,24,25,26)/t17-/m0/s1
InChIKeyWOSBCVOGVFCSBF-KRWDZBQOSA-N
MW456.52 g/mol
LogP4.78
Rot. Bonds8

About (1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

(1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443651) has the molecular formula C21H17FN4O3S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is (1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443651
Molecular FormulaC21H17FN4O3S2
Molecular Weight456.52 g/mol
Exact Mass456.07
IUPAC Name(1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOC[C@H](O)c1csc(Nc2ncc(Sc3ccccn3)cc2Oc2ccc(F)cc2)n1
InChIInChI=1S/C21H17FN4O3S2/c22-13-4-6-14(7-5-13)29-18-9-15(31-19-3-1-2-8-23-19)10-24-20(18)26-21-25-16(12-30-21)17(28)11-27/h1-10,12,17,27-28H,11H2,(H,24,25,26)/t17-/m0/s1
InChIKeyWOSBCVOGVFCSBF-KRWDZBQOSA-N
XLogP4.78
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443651) is (1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is OC[C@H](O)c1csc(Nc2ncc(Sc3ccccn3)cc2Oc2ccc(F)cc2)n1.
What is the InChIKey of (1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is WOSBCVOGVFCSBF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17FN4O3S2/c22-13-4-6-14(7-5-13)29-18-9-15(31-19-3-1-2-8-23-19)10-24-20(18)26-21-25-16(12-30-21)17(28)11-27/h1-10,12,17,27-28H,11H2,(H,24,25,26)/t17-/m0/s1.
What are the key properties of (1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
(1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 456.52 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-[[3-(4-fluorophenoxy)-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).