N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide

C19H19N5O3S — CID 9016056

IUPACN-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide
SMILESC/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(NC2=NCCCS2)cc1
InChIInChI=1S/C19H19N5O3S/c1-13(22-23-18(25)15-4-2-5-17(12-15)24(26)27)14-6-8-16(9-7-14)21-19-20-10-3-11-28-19/h2,4-9,12H,3,10-11H2,1H3,(H,20,21)(H,23,25)/b22-13-
InChIKeyKEZBUWUZYBCFEC-XKZIYDEJSA-N
MW397.46 g/mol
LogP3.65
Rot. Bonds5

About N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide

N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide (PubChem CID 9016056) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide
PubChem CID9016056
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide
SMILESC/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(NC2=NCCCS2)cc1
InChIInChI=1S/C19H19N5O3S/c1-13(22-23-18(25)15-4-2-5-17(12-15)24(26)27)14-6-8-16(9-7-14)21-19-20-10-3-11-28-19/h2,4-9,12H,3,10-11H2,1H3,(H,20,21)(H,23,25)/b22-13-
InChIKeyKEZBUWUZYBCFEC-XKZIYDEJSA-N
XLogP3.65
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
3-nitro-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 1070769
N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3383793
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 6005779
ethyl N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]carbamate
CID 9076079
3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6285888
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
4-bromo-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 7350323
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide (CID 9016056) is N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide is C/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(NC2=NCCCS2)cc1.
What is the InChIKey of N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide?
The InChIKey is KEZBUWUZYBCFEC-XKZIYDEJSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-13(22-23-18(25)15-4-2-5-17(12-15)24(26)27)14-6-8-16(9-7-14)21-19-20-10-3-11-28-19/h2,4-9,12H,3,10-11H2,1H3,(H,20,21)(H,23,25)/b22-13-.
What are the key properties of N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide?
N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide has a molecular weight of 397.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 9016056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).