2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one

C22H18N2O4S2 — CID 1136292

IUPAC2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1C[C@H](O)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H18N2O4S2/c25-15(14-24-22(26)16-7-1-6-12-21(16)30(24,27)28)13-23-17-8-2-4-10-19(17)29-20-11-5-3-9-18(20)23/h1-12,15,25H,13-14H2/t15-/m1/s1
InChIKeyIMNYVCDBGTXLAY-OAHLLOKOSA-N
MW438.53 g/mol
LogP3.49
Rot. Bonds4

About 2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 1136292) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID1136292
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Name2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1C[C@H](O)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H18N2O4S2/c25-15(14-24-22(26)16-7-1-6-12-21(16)30(24,27)28)13-23-17-8-2-4-10-19(17)29-20-11-5-3-9-18(20)23/h1-12,15,25H,13-14H2/t15-/m1/s1
InChIKeyIMNYVCDBGTXLAY-OAHLLOKOSA-N
XLogP3.49
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 1136292) is 2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1C[C@H](O)CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is IMNYVCDBGTXLAY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c25-15(14-24-22(26)16-7-1-6-12-21(16)30(24,27)28)13-23-17-8-2-4-10-19(17)29-20-11-5-3-9-18(20)23/h1-12,15,25H,13-14H2/t15-/m1/s1.
What are the key properties of 2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 438.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 1136292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).