N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide

C20H14ClN3OS — CID 14027132

IUPACN-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide
SMILESO=C(N/N=C/c1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C20H14ClN3OS/c21-15-10-11-19-17(12-15)24(16-8-4-5-9-18(16)26-19)20(25)23-22-13-14-6-2-1-3-7-14/h1-13H,(H,23,25)/b22-13+
InChIKeyBJAYQMIAGFHXJM-LPYMAVHISA-N
MW379.87 g/mol
LogP5.69
Rot. Bonds2

About N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide

N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide (PubChem CID 14027132) has the molecular formula C20H14ClN3OS and a molecular weight of 379.87 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide
PubChem CID14027132
Molecular FormulaC20H14ClN3OS
Molecular Weight379.87 g/mol
Exact Mass379.05
IUPAC NameN-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide
SMILESO=C(N/N=C/c1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C20H14ClN3OS/c21-15-10-11-19-17(12-15)24(16-8-4-5-9-18(16)26-19)20(25)23-22-13-14-6-2-1-3-7-14/h1-13H,(H,23,25)/b22-13+
InChIKeyBJAYQMIAGFHXJM-LPYMAVHISA-N
XLogP5.69
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-chloro-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide
CID 135603447
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide
CID 102095506
2-methoxy-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phenothiazine-10-carboxamide
CID 14027141
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]phenothiazine-10-carboxamide
CID 135607109
2-azido-1-(2-chlorophenothiazin-10-yl)ethanone
CID 86728072
(5E)-5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2270543
(5Z)-5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2270544
[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 42985238
5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4306293
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone
CID 1114043
[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772493

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide (CID 14027132) is N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide is O=C(N/N=C/c1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide?
The InChIKey is BJAYQMIAGFHXJM-LPYMAVHISA-N. The full InChI is InChI=1S/C20H14ClN3OS/c21-15-10-11-19-17(12-15)24(16-8-4-5-9-18(16)26-19)20(25)23-22-13-14-6-2-1-3-7-14/h1-13H,(H,23,25)/b22-13+.
What are the key properties of N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide?
N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide has a molecular weight of 379.87 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide is sourced from PubChem (CID 14027132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).