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

C22H16F2N4O3S — CID 44599253

IUPAC4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)O)cc3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C22H16F2N4O3S/c1-2-25-21(31)28-22-27-18-16(24)13(11-5-7-12(8-6-11)20(29)30)10-14(19(18)32-22)17-15(23)4-3-9-26-17/h3-10H,2H2,1H3,(H,29,30)(H2,25,27,28,31)
InChIKeyLXXNPSCOAGQKTF-UHFFFAOYSA-N
MW454.46 g/mol
LogP5.14
Rot. Bonds5

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

4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid (PubChem CID 44599253) has the molecular formula C22H16F2N4O3S and a molecular weight of 454.46 g/mol. Its IUPAC name is 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid
PubChem CID44599253
Molecular FormulaC22H16F2N4O3S
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC Name4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)O)cc3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C22H16F2N4O3S/c1-2-25-21(31)28-22-27-18-16(24)13(11-5-7-12(8-6-11)20(29)30)10-14(19(18)32-22)17-15(23)4-3-9-26-17/h3-10H,2H2,1H3,(H,29,30)(H2,25,27,28,31)
InChIKeyLXXNPSCOAGQKTF-UHFFFAOYSA-N
XLogP5.14
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid (CID 44599253) is 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid is CCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)O)cc3)cc(-c3ncccc3F)c2s1.
What is the InChIKey of 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid?
The InChIKey is LXXNPSCOAGQKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O3S/c1-2-25-21(31)28-22-27-18-16(24)13(11-5-7-12(8-6-11)20(29)30)10-14(19(18)32-22)17-15(23)4-3-9-26-17/h3-10H,2H2,1H3,(H,29,30)(H2,25,27,28,31).
What are the key properties of 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid?
4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid has a molecular weight of 454.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid is sourced from PubChem (CID 44599253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).