(2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C20H27N5O6S2 — CID 71550682

About (2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

(2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 71550682) has the molecular formula C20H27N5O6S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: (2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
• PubChem CID: 71550682
• Molecular Formula: C20H27N5O6S2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.14
• IUPAC Name: (2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
• SMILES: Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1.NCCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C14H13N3O4S2.C6H14N2O2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2;7-4-2-1-3-5(8)6(9)10/h3-7,18H,1-2H3,(H,15,16,19);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
• InChIKey: HUPSJKMWVYTUOJ-ZSCHJXSPSA-N
• XLogP: 1.48
• TPSA: 188.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?

The IUPAC name of (2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 71550682) is (2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?

The canonical SMILES for (2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1.NCCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?

The InChIKey is HUPSJKMWVYTUOJ-ZSCHJXSPSA-N. The full InChI is InChI=1S/C14H13N3O4S2.C6H14N2O2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2;7-4-2-1-3-5(8)6(9)10/h3-7,18H,1-2H3,(H,15,16,19);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.

What are the key properties of (2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?

(2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 1.48, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diaminohexanoic acid;4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 71550682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).