2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid

C21H19N3O3S2 — CID 58859053

IUPAC2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid
SMILES[H]/N=S(\N)c1ccc(OCCN2c3ccccc3Sc3ccccc32)cc1C(=O)O
InChIInChI=1S/C21H19N3O3S2/c22-29(23)20-10-9-14(13-15(20)21(25)26)27-12-11-24-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)24/h1-10,13H,11-12H2,(H3,22,23)(H,25,26)
InChIKeyQXESRVGTDVOAMO-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.68
Rot. Bonds6

About 2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid

2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid (PubChem CID 58859053) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid.

Molecular Properties

Compound Name2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid
PubChem CID58859053
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid
SMILES[H]/N=S(\N)c1ccc(OCCN2c3ccccc3Sc3ccccc32)cc1C(=O)O
InChIInChI=1S/C21H19N3O3S2/c22-29(23)20-10-9-14(13-15(20)21(25)26)27-12-11-24-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)24/h1-10,13H,11-12H2,(H3,22,23)(H,25,26)
InChIKeyQXESRVGTDVOAMO-UHFFFAOYSA-N
XLogP4.68
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid?
The IUPAC name of 2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid (CID 58859053) is 2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid.
What is the SMILES notation for 2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid?
The canonical SMILES for 2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid is [H]/N=S(\N)c1ccc(OCCN2c3ccccc3Sc3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid?
The InChIKey is QXESRVGTDVOAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c22-29(23)20-10-9-14(13-15(20)21(25)26)27-12-11-24-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)24/h1-10,13H,11-12H2,(H3,22,23)(H,25,26).
What are the key properties of 2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid?
2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid has a molecular weight of 425.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid is sourced from PubChem (CID 58859053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).