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

C23H18F2N4O4S — CID 87300859

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

4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid (PubChem CID 87300859) has the molecular formula C23H18F2N4O4S and a molecular weight of 484.48 g/mol. Its IUPAC name is 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid
• PubChem CID: 87300859
• Molecular Formula: C23H18F2N4O4S
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.10
• IUPAC Name: 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid
• SMILES: CCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)O)c(OC)c3)cc(-c3ncccc3F)c2s1
• InChI: InChI=1S/C23H18F2N4O4S/c1-3-26-22(32)29-23-28-19-17(25)13(11-6-7-12(21(30)31)16(9-11)33-2)10-14(20(19)34-23)18-15(24)5-4-8-27-18/h4-10H,3H2,1-2H3,(H,30,31)(H2,26,28,29,32)
• InChIKey: WZIBVTIIWVHEKY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid?

The IUPAC name of 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid (CID 87300859) is 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid.

What is the SMILES notation for 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid?

The canonical SMILES for 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid is CCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)O)c(OC)c3)cc(-c3ncccc3F)c2s1.

What is the InChIKey of 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid?

The InChIKey is WZIBVTIIWVHEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O4S/c1-3-26-22(32)29-23-28-19-17(25)13(11-6-7-12(21(30)31)16(9-11)33-2)10-14(20(19)34-23)18-15(24)5-4-8-27-18/h4-10H,3H2,1-2H3,(H,30,31)(H2,26,28,29,32).

What are the key properties of 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid?

4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoic acid has a molecular weight of 484.48 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]-2-methoxybenzoic acid is sourced from PubChem (CID 87300859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).