7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one

C19H21NO4S — CID 90436452

IUPAC7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one
SMILESCCCCOc1ccc2nc3c(OC)c(OC)c(=O)c(C)c-3sc2c1
InChIInChI=1S/C19H21NO4S/c1-5-6-9-24-12-7-8-13-14(10-12)25-19-11(2)16(21)18(23-4)17(22-3)15(19)20-13/h7-8,10H,5-6,9H2,1-4H3
InChIKeyVZKCRALKYQUPNZ-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.27
Rot. Bonds6

About 7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one

7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one (PubChem CID 90436452) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one.

Molecular Properties

Compound Name7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one
PubChem CID90436452
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one
SMILESCCCCOc1ccc2nc3c(OC)c(OC)c(=O)c(C)c-3sc2c1
InChIInChI=1S/C19H21NO4S/c1-5-6-9-24-12-7-8-13-14(10-12)25-19-11(2)16(21)18(23-4)17(22-3)15(19)20-13/h7-8,10H,5-6,9H2,1-4H3
InChIKeyVZKCRALKYQUPNZ-UHFFFAOYSA-N
XLogP4.27
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one
CID 90435281
6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
2-methoxy-6-(2-methoxyethoxy)-1,3-benzothiazole
CID 67575086
3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189832
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
N-ethyl-6-propoxy-1,3-benzothiazol-2-amine
CID 82105820
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol
CID 82189843
1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one
CID 123265772

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one?
The IUPAC name of 7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one (CID 90436452) is 7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one.
What is the SMILES notation for 7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one?
The canonical SMILES for 7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one is CCCCOc1ccc2nc3c(OC)c(OC)c(=O)c(C)c-3sc2c1.
What is the InChIKey of 7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one?
The InChIKey is VZKCRALKYQUPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-5-6-9-24-12-7-8-13-14(10-12)25-19-11(2)16(21)18(23-4)17(22-3)15(19)20-13/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one?
7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one has a molecular weight of 359.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one is sourced from PubChem (CID 90436452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).