(2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid

C22H24N2O5S — CID 11774685

About (2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid

(2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid (PubChem CID 11774685) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is (2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
• PubChem CID: 11774685
• Molecular Formula: C22H24N2O5S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.14
• IUPAC Name: (2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
• SMILES: CNC(=O)CN1C(=O)[C@H](CCCc2ccc(OC)cc2)Sc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C22H24N2O5S/c1-23-20(25)13-24-17-12-15(22(27)28)8-11-18(17)30-19(21(24)26)5-3-4-14-6-9-16(29-2)10-7-14/h6-12,19H,3-5,13H2,1-2H3,(H,23,25)(H,27,28)/t19-/m0/s1
• InChIKey: JWPUNQQQRXWLTO-IBGZPJMESA-N
• XLogP: 2.97
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid?

The IUPAC name of (2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid (CID 11774685) is (2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid.

What is the SMILES notation for (2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid?

The canonical SMILES for (2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid is CNC(=O)CN1C(=O)[C@H](CCCc2ccc(OC)cc2)Sc2ccc(C(=O)O)cc21.

What is the InChIKey of (2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid?

The InChIKey is JWPUNQQQRXWLTO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-23-20(25)13-24-17-12-15(22(27)28)8-11-18(17)30-19(21(24)26)5-3-4-14-6-9-16(29-2)10-7-14/h6-12,19H,3-5,13H2,1-2H3,(H,23,25)(H,27,28)/t19-/m0/s1.

What are the key properties of (2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid?

(2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 11774685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).