N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide

C19H16N4O4S — CID 135673252

IUPACN-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide
SMILESC/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1sc(-c2ccc(O)cc2)nc1C
InChIInChI=1S/C19H16N4O4S/c1-11-17(28-19(20-11)13-6-8-16(24)9-7-13)12(2)21-22-18(25)14-4-3-5-15(10-14)23(26)27/h3-10,24H,1-2H3,(H,22,25)/b21-12+
InChIKeyGWAAMBADXZEXIB-CIAFOILYSA-N
MW396.43 g/mol
LogP3.89
Rot. Bonds5

About N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide

N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide (PubChem CID 135673252) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide
PubChem CID135673252
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC NameN-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide
SMILESC/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1sc(-c2ccc(O)cc2)nc1C
InChIInChI=1S/C19H16N4O4S/c1-11-17(28-19(20-11)13-6-8-16(24)9-7-13)12(2)21-22-18(25)14-4-3-5-15(10-14)23(26)27/h3-10,24H,1-2H3,(H,22,25)/b21-12+
InChIKeyGWAAMBADXZEXIB-CIAFOILYSA-N
XLogP3.89
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.89
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-chloro-N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]benzamide
CID 135846424
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
3-nitro-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 1070769
methyl N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]carbamate
CID 135673312
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 6005779
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
3-nitro-N-(1-pyridin-2-ylethylideneamino)benzamide
CID 872063
N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3383793

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide (CID 135673252) is N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide is C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1sc(-c2ccc(O)cc2)nc1C.
What is the InChIKey of N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide?
The InChIKey is GWAAMBADXZEXIB-CIAFOILYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-11-17(28-19(20-11)13-6-8-16(24)9-7-13)12(2)21-22-18(25)14-4-3-5-15(10-14)23(26)27/h3-10,24H,1-2H3,(H,22,25)/b21-12+.
What are the key properties of N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide?
N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide has a molecular weight of 396.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 135673252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).