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

C21H16FN5O3S — CID 44598926

IUPAC5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cncc(C(=O)O)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H16FN5O3S/c1-2-24-20(30)27-21-26-17-16(22)13(11-7-12(19(28)29)10-23-9-11)8-14(18(17)31-21)15-5-3-4-6-25-15/h3-10H,2H2,1H3,(H,28,29)(H2,24,26,27,30)
InChIKeyAHVRQVKZLLUIJU-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.40
Rot. Bonds5

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

5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid (PubChem CID 44598926) has the molecular formula C21H16FN5O3S and a molecular weight of 437.46 g/mol. Its IUPAC name is 5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid
PubChem CID44598926
Molecular FormulaC21H16FN5O3S
Molecular Weight437.46 g/mol
Exact Mass437.10
IUPAC Name5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cncc(C(=O)O)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H16FN5O3S/c1-2-24-20(30)27-21-26-17-16(22)13(11-7-12(19(28)29)10-23-9-11)8-14(18(17)31-21)15-5-3-4-6-25-15/h3-10H,2H2,1H3,(H,28,29)(H2,24,26,27,30)
InChIKeyAHVRQVKZLLUIJU-UHFFFAOYSA-N
XLogP4.40
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid (CID 44598926) is 5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid is CCNC(=O)Nc1nc2c(F)c(-c3cncc(C(=O)O)c3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid?
The InChIKey is AHVRQVKZLLUIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3S/c1-2-24-20(30)27-21-26-17-16(22)13(11-7-12(19(28)29)10-23-9-11)8-14(18(17)31-21)15-5-3-4-6-25-15/h3-10H,2H2,1H3,(H,28,29)(H2,24,26,27,30).
What are the key properties of 5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid?
5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid has a molecular weight of 437.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 44598926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).