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

C23H18F2N4O3S — CID 44599096

IUPACmethyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cccc(C(=O)OC)c3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C23H18F2N4O3S/c1-3-26-22(31)29-23-28-19-17(25)14(12-6-4-7-13(10-12)21(30)32-2)11-15(20(19)33-23)18-16(24)8-5-9-27-18/h4-11H,3H2,1-2H3,(H2,26,28,29,31)
InChIKeyLVOXBNSXDPPZHI-UHFFFAOYSA-N
MW468.49 g/mol
LogP5.23
Rot. Bonds5

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

methyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate (PubChem CID 44599096) has the molecular formula C23H18F2N4O3S and a molecular weight of 468.49 g/mol. Its IUPAC name is methyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate
PubChem CID44599096
Molecular FormulaC23H18F2N4O3S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Namemethyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cccc(C(=O)OC)c3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C23H18F2N4O3S/c1-3-26-22(31)29-23-28-19-17(25)14(12-6-4-7-13(10-12)21(30)32-2)11-15(20(19)33-23)18-16(24)8-5-9-27-18/h4-11H,3H2,1-2H3,(H2,26,28,29,31)
InChIKeyLVOXBNSXDPPZHI-UHFFFAOYSA-N
XLogP5.23
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate?
The IUPAC name of methyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate (CID 44599096) is methyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate is CCNC(=O)Nc1nc2c(F)c(-c3cccc(C(=O)OC)c3)cc(-c3ncccc3F)c2s1.
What is the InChIKey of methyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate?
The InChIKey is LVOXBNSXDPPZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3S/c1-3-26-22(31)29-23-28-19-17(25)14(12-6-4-7-13(10-12)21(30)32-2)11-15(20(19)33-23)18-16(24)8-5-9-27-18/h4-11H,3H2,1-2H3,(H2,26,28,29,31).
What are the key properties of methyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate?
methyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate has a molecular weight of 468.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate is sourced from PubChem (CID 44599096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).