methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate

C25H21N3O4S — CID 24835018

IUPACmethyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NCC(=O)N2c3ccccc3Sc3ccc(C(C)=O)cc32)cc1
InChIInChI=1S/C25H21N3O4S/c1-16(29)19-11-12-23-21(13-19)28(20-5-3-4-6-22(20)33-23)24(30)15-27-26-14-17-7-9-18(10-8-17)25(31)32-2/h3-14,27H,15H2,1-2H3/b26-14+
InChIKeyKBNRCXZCKZOMEU-VULFUBBASA-N
MW459.53 g/mol
LogP4.43
Rot. Bonds6

About methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate (PubChem CID 24835018) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate
PubChem CID24835018
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Namemethyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NCC(=O)N2c3ccccc3Sc3ccc(C(C)=O)cc32)cc1
InChIInChI=1S/C25H21N3O4S/c1-16(29)19-11-12-23-21(13-19)28(20-5-3-4-6-22(20)33-23)24(30)15-27-26-14-17-7-9-18(10-8-17)25(31)32-2/h3-14,27H,15H2,1-2H3/b26-14+
InChIKeyKBNRCXZCKZOMEU-VULFUBBASA-N
XLogP4.43
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-acetylphenothiazin-10-yl)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]ethanone
CID 10047477
2-[(2Z)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1-phenothiazin-10-ylethanone
CID 6509956
2-acetyl-N-phenylphenothiazine-10-carboxamide
CID 4153875
1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 69448986
methyl 10-carbonochloridoylphenothiazine-3-carboxylate
CID 154117249
N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide
CID 14027132
2-chloro-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide
CID 135603447
2-(3,5-dimethoxyanilino)-1-phenothiazin-10-ylethanone
CID 20788204
methyl 4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]benzoate
CID 3753828
methyl 4-[(diphenylhydrazinylidene)methyl]benzoate
CID 5187336
methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
CID 5116702
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate (CID 24835018) is methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/NCC(=O)N2c3ccccc3Sc3ccc(C(C)=O)cc32)cc1.
What is the InChIKey of methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate?
The InChIKey is KBNRCXZCKZOMEU-VULFUBBASA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-16(29)19-11-12-23-21(13-19)28(20-5-3-4-6-22(20)33-23)24(30)15-27-26-14-17-7-9-18(10-8-17)25(31)32-2/h3-14,27H,15H2,1-2H3/b26-14+.
What are the key properties of methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate has a molecular weight of 459.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 24835018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).