2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C19H15FN2O6S2 — CID 170356339

IUPAC2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(Oc2cc3sc(C4=NC(C(=O)O)CS4)nc3cc2F)cc(OC)c1O
InChIInChI=1S/C19H15FN2O6S2/c1-26-13-3-8(4-14(27-2)16(13)23)28-12-6-15-10(5-9(12)20)21-18(30-15)17-22-11(7-29-17)19(24)25/h3-6,11,23H,7H2,1-2H3,(H,24,25)
InChIKeyJQYKEKQPBCJXOM-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.90
Rot. Bonds6

About 2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 170356339) has the molecular formula C19H15FN2O6S2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID170356339
Molecular FormulaC19H15FN2O6S2
Molecular Weight450.47 g/mol
Exact Mass450.04
IUPAC Name2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(Oc2cc3sc(C4=NC(C(=O)O)CS4)nc3cc2F)cc(OC)c1O
InChIInChI=1S/C19H15FN2O6S2/c1-26-13-3-8(4-14(27-2)16(13)23)28-12-6-15-10(5-9(12)20)21-18(30-15)17-22-11(7-29-17)19(24)25/h3-6,11,23H,7H2,1-2H3,(H,24,25)
InChIKeyJQYKEKQPBCJXOM-UHFFFAOYSA-N
XLogP3.90
TPSA110.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 170356339) is 2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is COc1cc(Oc2cc3sc(C4=NC(C(=O)O)CS4)nc3cc2F)cc(OC)c1O.
What is the InChIKey of 2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is JQYKEKQPBCJXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O6S2/c1-26-13-3-8(4-14(27-2)16(13)23)28-12-6-15-10(5-9(12)20)21-18(30-15)17-22-11(7-29-17)19(24)25/h3-6,11,23H,7H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 450.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 170356339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).