methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate

C21H19FN6O3S — CID 44600065

IUPACmethyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cnn(CC(=O)OC)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H19FN6O3S/c1-3-23-20(30)27-21-26-18-17(22)13(12-9-25-28(10-12)11-16(29)31-2)8-14(19(18)32-21)15-6-4-5-7-24-15/h4-10H,3,11H2,1-2H3,(H2,23,26,27,30)
InChIKeyVKOXKUFDDFSOIJ-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate

methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate (PubChem CID 44600065) has the molecular formula C21H19FN6O3S and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate
PubChem CID44600065
Molecular FormulaC21H19FN6O3S
Molecular Weight454.49 g/mol
Exact Mass454.12
IUPAC Namemethyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cnn(CC(=O)OC)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H19FN6O3S/c1-3-23-20(30)27-21-26-18-17(22)13(12-9-25-28(10-12)11-16(29)31-2)8-14(19(18)32-21)15-6-4-5-7-24-15/h4-10H,3,11H2,1-2H3,(H2,23,26,27,30)
InChIKeyVKOXKUFDDFSOIJ-UHFFFAOYSA-N
XLogP3.68
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate (CID 44600065) is methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate is CCNC(=O)Nc1nc2c(F)c(-c3cnn(CC(=O)OC)c3)cc(-c3ccccn3)c2s1.
What is the InChIKey of methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate?
The InChIKey is VKOXKUFDDFSOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3S/c1-3-23-20(30)27-21-26-18-17(22)13(12-9-25-28(10-12)11-16(29)31-2)8-14(19(18)32-21)15-6-4-5-7-24-15/h4-10H,3,11H2,1-2H3,(H2,23,26,27,30).
What are the key properties of methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate?
methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate has a molecular weight of 454.49 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 44600065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).