(2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol

C22H22N2O2S — CID 1186401

IUPAC(2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol
SMILESCOc1ccc(NC[C@H](O)CN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C22H22N2O2S/c1-26-18-12-10-16(11-13-18)23-14-17(25)15-24-19-6-2-4-8-21(19)27-22-9-5-3-7-20(22)24/h2-13,17,23,25H,14-15H2,1H3/t17-/m0/s1
InChIKeyPJFYFRZNPSENRP-KRWDZBQOSA-N
MW378.50 g/mol
LogP4.77
Rot. Bonds6

About (2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol

(2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol (PubChem CID 1186401) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is (2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol
PubChem CID1186401
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name(2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol
SMILESCOc1ccc(NC[C@H](O)CN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C22H22N2O2S/c1-26-18-12-10-16(11-13-18)23-14-17(25)15-24-19-6-2-4-8-21(19)27-22-9-5-3-7-20(22)24/h2-13,17,23,25H,14-15H2,1H3/t17-/m0/s1
InChIKeyPJFYFRZNPSENRP-KRWDZBQOSA-N
XLogP4.77
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol?
The IUPAC name of (2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol (CID 1186401) is (2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol?
The canonical SMILES for (2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol is COc1ccc(NC[C@H](O)CN2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of (2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol?
The InChIKey is PJFYFRZNPSENRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-26-18-12-10-16(11-13-18)23-14-17(25)15-24-19-6-2-4-8-21(19)27-22-9-5-3-7-20(22)24/h2-13,17,23,25H,14-15H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol?
(2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol has a molecular weight of 378.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol is sourced from PubChem (CID 1186401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).