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

C23H19FN4O4S — CID 44598924

IUPAC4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)O)c(OC)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C23H19FN4O4S/c1-3-25-22(31)28-23-27-19-18(24)14(12-7-8-13(21(29)30)17(10-12)32-2)11-15(20(19)33-23)16-6-4-5-9-26-16/h4-11H,3H2,1-2H3,(H,29,30)(H2,25,27,28,31)
InChIKeyDXXIADLHGNFJBX-UHFFFAOYSA-N
MW466.49 g/mol
LogP5.01
Rot. Bonds6

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

4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid (PubChem CID 44598924) has the molecular formula C23H19FN4O4S and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid
PubChem CID44598924
Molecular FormulaC23H19FN4O4S
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC Name4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)O)c(OC)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C23H19FN4O4S/c1-3-25-22(31)28-23-27-19-18(24)14(12-7-8-13(21(29)30)17(10-12)32-2)11-15(20(19)33-23)16-6-4-5-9-26-16/h4-11H,3H2,1-2H3,(H,29,30)(H2,25,27,28,31)
InChIKeyDXXIADLHGNFJBX-UHFFFAOYSA-N
XLogP5.01
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid (CID 44598924) is 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid is CCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)O)c(OC)c3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid?
The InChIKey is DXXIADLHGNFJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4S/c1-3-25-22(31)28-23-27-19-18(24)14(12-7-8-13(21(29)30)17(10-12)32-2)11-15(20(19)33-23)16-6-4-5-9-26-16/h4-11H,3H2,1-2H3,(H,29,30)(H2,25,27,28,31).
What are the key properties of 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid?
4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid has a molecular weight of 466.49 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 44598924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).