1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride

C19H20Cl2N2O2S — CID 44658220

IUPAC1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride
SMILESO=C(CC[NH+]1CCOCC1)N1c2ccccc2Sc2ccc(Cl)cc21.[Cl-]
InChIInChI=1S/C19H19ClN2O2S.ClH/c20-14-5-6-18-16(13-14)22(15-3-1-2-4-17(15)25-18)19(23)7-8-21-9-11-24-12-10-21;/h1-6,13H,7-12H2;1H
InChIKeyDPIIBLIBHTWFBV-UHFFFAOYSA-N
MW411.35 g/mol
LogP-0.22
Rot. Bonds3

About 1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride

1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride (PubChem CID 44658220) has the molecular formula C19H20Cl2N2O2S and a molecular weight of 411.35 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride
PubChem CID44658220
Molecular FormulaC19H20Cl2N2O2S
Molecular Weight411.35 g/mol
Exact Mass410.06
IUPAC Name1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride
SMILESO=C(CC[NH+]1CCOCC1)N1c2ccccc2Sc2ccc(Cl)cc21.[Cl-]
InChIInChI=1S/C19H19ClN2O2S.ClH/c20-14-5-6-18-16(13-14)22(15-3-1-2-4-17(15)25-18)19(23)7-8-21-9-11-24-12-10-21;/h1-6,13H,7-12H2;1H
InChIKeyDPIIBLIBHTWFBV-UHFFFAOYSA-N
XLogP-0.22
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ylpropan-1-one
CID 1304402
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
CID 43834134
2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407
1-(2-chlorophenothiazin-10-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 121238698
1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557064
1-(2-chlorophenothiazin-10-yl)-2-(dimethylamino)ethanone
CID 709851
4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide
CID 102095506
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone
CID 1114043
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone;hydrochloride
CID 2861917
2-azido-1-(2-chlorophenothiazin-10-yl)ethanone
CID 86728072
1-(2-chlorophenothiazin-10-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 54337450

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride (CID 44658220) is 1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride is O=C(CC[NH+]1CCOCC1)N1c2ccccc2Sc2ccc(Cl)cc21.[Cl-].
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride?
The InChIKey is DPIIBLIBHTWFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S.ClH/c20-14-5-6-18-16(13-14)22(15-3-1-2-4-17(15)25-18)19(23)7-8-21-9-11-24-12-10-21;/h1-6,13H,7-12H2;1H.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride?
1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride has a molecular weight of 411.35 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride is sourced from PubChem (CID 44658220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).