1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone

C20H17FN2O5S2 — CID 170355735

IUPAC1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
SMILESCOc1cc(Oc2cc3sc(C4=NC(C(C)=O)CS4)nc3cc2F)cc(OC)c1O
InChIInChI=1S/C20H17FN2O5S2/c1-9(24)13-8-29-19(23-13)20-22-12-6-11(21)14(7-17(12)30-20)28-10-4-15(26-2)18(25)16(5-10)27-3/h4-7,13,25H,8H2,1-3H3
InChIKeyPNYMCVGMTUKJEP-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.40
Rot. Bonds6

About 1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone

1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone (PubChem CID 170355735) has the molecular formula C20H17FN2O5S2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
PubChem CID170355735
Molecular FormulaC20H17FN2O5S2
Molecular Weight448.50 g/mol
Exact Mass448.06
IUPAC Name1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
SMILESCOc1cc(Oc2cc3sc(C4=NC(C(C)=O)CS4)nc3cc2F)cc(OC)c1O
InChIInChI=1S/C20H17FN2O5S2/c1-9(24)13-8-29-19(23-13)20-22-12-6-11(21)14(7-17(12)30-20)28-10-4-15(26-2)18(25)16(5-10)27-3/h4-7,13,25H,8H2,1-3H3
InChIKeyPNYMCVGMTUKJEP-UHFFFAOYSA-N
XLogP4.40
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone (CID 170355735) is 1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone is COc1cc(Oc2cc3sc(C4=NC(C(C)=O)CS4)nc3cc2F)cc(OC)c1O.
What is the InChIKey of 1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?
The InChIKey is PNYMCVGMTUKJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5S2/c1-9(24)13-8-29-19(23-13)20-22-12-6-11(21)14(7-17(12)30-20)28-10-4-15(26-2)18(25)16(5-10)27-3/h4-7,13,25H,8H2,1-3H3.
What are the key properties of 1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?
1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone has a molecular weight of 448.50 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 170355735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).