2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid

C23H19FN4O4S — CID 44598923

IUPAC2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cccc(OCC(=O)O)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C23H19FN4O4S/c1-2-25-22(31)28-23-27-20-19(24)15(13-6-5-7-14(10-13)32-12-18(29)30)11-16(21(20)33-23)17-8-3-4-9-26-17/h3-11H,2,12H2,1H3,(H,29,30)(H2,25,27,28,31)
InChIKeyZZWVIXRDQLDICK-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.77
Rot. Bonds7

About 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid

2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid (PubChem CID 44598923) has the molecular formula C23H19FN4O4S and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid
PubChem CID44598923
Molecular FormulaC23H19FN4O4S
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC Name2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cccc(OCC(=O)O)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C23H19FN4O4S/c1-2-25-22(31)28-23-27-20-19(24)15(13-6-5-7-14(10-13)32-12-18(29)30)11-16(21(20)33-23)17-8-3-4-9-26-17/h3-11H,2,12H2,1H3,(H,29,30)(H2,25,27,28,31)
InChIKeyZZWVIXRDQLDICK-UHFFFAOYSA-N
XLogP4.77
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid (CID 44598923) is 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid is CCNC(=O)Nc1nc2c(F)c(-c3cccc(OCC(=O)O)c3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid?
The InChIKey is ZZWVIXRDQLDICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4S/c1-2-25-22(31)28-23-27-20-19(24)15(13-6-5-7-14(10-13)32-12-18(29)30)11-16(21(20)33-23)17-8-3-4-9-26-17/h3-11H,2,12H2,1H3,(H,29,30)(H2,25,27,28,31).
What are the key properties of 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid?
2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid has a molecular weight of 466.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenoxy]acetic acid is sourced from PubChem (CID 44598923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).