2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid

C17H11F2N3O3S2 — CID 22903555

About 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid

2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid (PubChem CID 22903555) has the molecular formula C17H11F2N3O3S2 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid
• PubChem CID: 22903555
• Molecular Formula: C17H11F2N3O3S2
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.02
• IUPAC Name: 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid
• SMILES: O=C(O)CC1Sc2cccnc2N(Cc2nc3c(F)c(F)ccc3s2)C1=O
• InChI: InChI=1S/C17H11F2N3O3S2/c18-8-3-4-9-15(14(8)19)21-12(27-9)7-22-16-10(2-1-5-20-16)26-11(17(22)25)6-13(23)24/h1-5,11H,6-7H2,(H,23,24)
• InChIKey: QCSQZUOVAYNPGZ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid?

The IUPAC name of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid (CID 22903555) is 2-[4-[(4,5-difluoro-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-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid?

The canonical SMILES for 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid is O=C(O)CC1Sc2cccnc2N(Cc2nc3c(F)c(F)ccc3s2)C1=O.

What is the InChIKey of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid?

The InChIKey is QCSQZUOVAYNPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O3S2/c18-8-3-4-9-15(14(8)19)21-12(27-9)7-22-16-10(2-1-5-20-16)26-11(17(22)25)6-13(23)24/h1-5,11H,6-7H2,(H,23,24).

What are the key properties of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid?

2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid has a molecular weight of 407.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid is sourced from PubChem (CID 22903555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).