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

C24H21FN4O4S — CID 44599916

IUPACmethyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)OC)c(OC)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C24H21FN4O4S/c1-4-26-23(31)29-24-28-20-19(25)15(12-16(21(20)34-24)17-7-5-6-10-27-17)13-8-9-14(22(30)33-3)18(11-13)32-2/h5-12H,4H2,1-3H3,(H2,26,28,29,31)
InChIKeyQVRUOAXDYQCTKD-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.10
Rot. Bonds6

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

methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate (PubChem CID 44599916) has the molecular formula C24H21FN4O4S and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate
PubChem CID44599916
Molecular FormulaC24H21FN4O4S
Molecular Weight480.52 g/mol
Exact Mass480.13
IUPAC Namemethyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)OC)c(OC)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C24H21FN4O4S/c1-4-26-23(31)29-24-28-20-19(25)15(12-16(21(20)34-24)17-7-5-6-10-27-17)13-8-9-14(22(30)33-3)18(11-13)32-2/h5-12H,4H2,1-3H3,(H2,26,28,29,31)
InChIKeyQVRUOAXDYQCTKD-UHFFFAOYSA-N
XLogP5.10
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate (CID 44599916) is methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate is CCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)OC)c(OC)c3)cc(-c3ccccn3)c2s1.
What is the InChIKey of methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate?
The InChIKey is QVRUOAXDYQCTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S/c1-4-26-23(31)29-24-28-20-19(25)15(12-16(21(20)34-24)17-7-5-6-10-27-17)13-8-9-14(22(30)33-3)18(11-13)32-2/h5-12H,4H2,1-3H3,(H2,26,28,29,31).
What are the key properties of methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate?
methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate has a molecular weight of 480.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-methoxybenzoate is sourced from PubChem (CID 44599916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).