2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid

C26H28N4O6S — CID 25009272

IUPAC2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid
SMILESCN1c2ccccc2S(=O)(=O)c2ccc(C(CC3CCOCC3)C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIInChI=1S/C26H28N4O6S/c1-29-20-4-2-3-5-22(20)37(34,35)23-7-6-18(15-21(23)29)19(14-17-9-12-36-13-10-17)26(33)27-24-8-11-30(28-24)16-25(31)32/h2-8,11,15,17,19H,9-10,12-14,16H2,1H3,(H,31,32)(H,27,28,33)
InChIKeyXNUNZWWHLUCQOQ-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.42
Rot. Bonds7

About 2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 25009272) has the molecular formula C26H28N4O6S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid
PubChem CID25009272
Molecular FormulaC26H28N4O6S
Molecular Weight524.60 g/mol
Exact Mass524.17
IUPAC Name2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid
SMILESCN1c2ccccc2S(=O)(=O)c2ccc(C(CC3CCOCC3)C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIInChI=1S/C26H28N4O6S/c1-29-20-4-2-3-5-22(20)37(34,35)23-7-6-18(15-21(23)29)19(14-17-9-12-36-13-10-17)26(33)27-24-8-11-30(28-24)16-25(31)32/h2-8,11,15,17,19H,9-10,12-14,16H2,1H3,(H,31,32)(H,27,28,33)
InChIKeyXNUNZWWHLUCQOQ-UHFFFAOYSA-N
XLogP3.42
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid (CID 25009272) is 2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid is CN1c2ccccc2S(=O)(=O)c2ccc(C(CC3CCOCC3)C(=O)Nc3ccn(CC(=O)O)n3)cc21.
What is the InChIKey of 2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is XNUNZWWHLUCQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S/c1-29-20-4-2-3-5-22(20)37(34,35)23-7-6-18(15-21(23)29)19(14-17-9-12-36-13-10-17)26(33)27-24-8-11-30(28-24)16-25(31)32/h2-8,11,15,17,19H,9-10,12-14,16H2,1H3,(H,31,32)(H,27,28,33).
What are the key properties of 2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 524.60 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(10-methyl-5,5-dioxophenothiazin-2-yl)-3-(oxan-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 25009272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).