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

C22H16F2N4O3S — CID 44599254

IUPAC3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cccc(C(=O)O)c3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C22H16F2N4O3S/c1-2-25-21(31)28-22-27-18-16(24)13(11-5-3-6-12(9-11)20(29)30)10-14(19(18)32-22)17-15(23)7-4-8-26-17/h3-10H,2H2,1H3,(H,29,30)(H2,25,27,28,31)
InChIKeyWAFMSCVTPLGIIP-UHFFFAOYSA-N
MW454.46 g/mol
LogP5.14
Rot. Bonds5

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

3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid (PubChem CID 44599254) has the molecular formula C22H16F2N4O3S and a molecular weight of 454.46 g/mol. Its IUPAC name is 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid
PubChem CID44599254
Molecular FormulaC22H16F2N4O3S
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC Name3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cccc(C(=O)O)c3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C22H16F2N4O3S/c1-2-25-21(31)28-22-27-18-16(24)13(11-5-3-6-12(9-11)20(29)30)10-14(19(18)32-22)17-15(23)7-4-8-26-17/h3-10H,2H2,1H3,(H,29,30)(H2,25,27,28,31)
InChIKeyWAFMSCVTPLGIIP-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 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid?
The IUPAC name of 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid (CID 44599254) is 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid is CCNC(=O)Nc1nc2c(F)c(-c3cccc(C(=O)O)c3)cc(-c3ncccc3F)c2s1.
What is the InChIKey of 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid?
The InChIKey is WAFMSCVTPLGIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O3S/c1-2-25-21(31)28-22-27-18-16(24)13(11-5-3-6-12(9-11)20(29)30)10-14(19(18)32-22)17-15(23)7-4-8-26-17/h3-10H,2H2,1H3,(H,29,30)(H2,25,27,28,31).
What are the key properties of 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid?
3-[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 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid is sourced from PubChem (CID 44599254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).