1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one

C19H21ClN2OS — CID 13113

IUPAC1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN2OS/c1-3-21(4-2)12-11-19(23)22-15-7-5-6-8-17(15)24-18-10-9-14(20)13-16(18)22/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyZZKWNLZUYAGVOT-UHFFFAOYSA-N
MW360.91 g/mol
LogP5.20
Rot. Bonds5

About 1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one

1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one (PubChem CID 13113) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one
PubChem CID13113
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN2OS/c1-3-21(4-2)12-11-19(23)22-15-7-5-6-8-17(15)24-18-10-9-14(20)13-16(18)22/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyZZKWNLZUYAGVOT-UHFFFAOYSA-N
XLogP5.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.91
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one (CID 13113) is 1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one is CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one?
The InChIKey is ZZKWNLZUYAGVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-3-21(4-2)12-11-19(23)22-15-7-5-6-8-17(15)24-18-10-9-14(20)13-16(18)22/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one?
1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one has a molecular weight of 360.91 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one is sourced from PubChem (CID 13113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).