N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide

C21H17N3O4S — CID 3721974

IUPACN-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide
SMILESCOc1cc(NC(=O)N2c3ccccc3Sc3ccccc32)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O4S/c1-13-11-17(24(26)27)18(28-2)12-14(13)22-21(25)23-15-7-3-5-9-19(15)29-20-10-6-4-8-16(20)23/h3-12H,1-2H3,(H,22,25)
InChIKeySALNSZWBYHVCKA-UHFFFAOYSA-N
MW407.45 g/mol
LogP5.75
Rot. Bonds3

About N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide

N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide (PubChem CID 3721974) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide
PubChem CID3721974
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide
SMILESCOc1cc(NC(=O)N2c3ccccc3Sc3ccccc32)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O4S/c1-13-11-17(24(26)27)18(28-2)12-14(13)22-21(25)23-15-7-3-5-9-19(15)29-20-10-6-4-8-16(20)23/h3-12H,1-2H3,(H,22,25)
InChIKeySALNSZWBYHVCKA-UHFFFAOYSA-N
XLogP5.75
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 5034950
N-(2,5-dimethoxyphenyl)phenothiazine-10-carboxamide
CID 4194410
2-(2-chloroanilino)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9098737
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 15945394
methyl 2-(phenothiazine-10-carbonylamino)benzoate
CID 1045457
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571841
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773052
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 4005338
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558414
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526792
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[methyl(naphthalen-2-yl)amino]acetamide
CID 8593263

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide?
The IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide (CID 3721974) is N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide.
What is the SMILES notation for N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide?
The canonical SMILES for N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide is COc1cc(NC(=O)N2c3ccccc3Sc3ccccc32)c(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide?
The InChIKey is SALNSZWBYHVCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-13-11-17(24(26)27)18(28-2)12-14(13)22-21(25)23-15-7-3-5-9-19(15)29-20-10-6-4-8-16(20)23/h3-12H,1-2H3,(H,22,25).
What are the key properties of N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide?
N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide is sourced from PubChem (CID 3721974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).