2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid

C17H12FN3O3S2 — CID 22903549

About 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid

2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid (PubChem CID 22903549) has the molecular formula C17H12FN3O3S2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid
• PubChem CID: 22903549
• Molecular Formula: C17H12FN3O3S2
• Molecular Weight: 389.43 g/mol
• Exact Mass: 389.03
• IUPAC Name: 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid
• SMILES: O=C(O)CC1Sc2cccnc2N(Cc2nc3cccc(F)c3s2)C1=O
• InChI: InChI=1S/C17H12FN3O3S2/c18-9-3-1-4-10-15(9)26-13(20-10)8-21-16-11(5-2-6-19-16)25-12(17(21)24)7-14(22)23/h1-6,12H,7-8H2,(H,22,23)
• InChIKey: PHPJURXCVDREOU-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.43
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid?

The IUPAC name of 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid (CID 22903549) is 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid?

The canonical SMILES for 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid is O=C(O)CC1Sc2cccnc2N(Cc2nc3cccc(F)c3s2)C1=O.

What is the InChIKey of 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid?

The InChIKey is PHPJURXCVDREOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3S2/c18-9-3-1-4-10-15(9)26-13(20-10)8-21-16-11(5-2-6-19-16)25-12(17(21)24)7-14(22)23/h1-6,12H,7-8H2,(H,22,23).

What are the key properties of 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid?

2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid has a molecular weight of 389.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid is sourced from PubChem (CID 22903549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).