1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone

C19H16N4O3S — CID 159475520

IUPAC1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C=N/Cc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(N)c1
InChIInChI=1S/C19H16N4O3S/c1-12(24)13-5-6-15(17(20)8-13)9-21-10-19-22-18(11-27-19)14-3-2-4-16(7-14)23(25)26/h2-9,11H,10,20H2,1H3/b21-9+
InChIKeyJGUQYWHDYUSCQB-ZVBGSRNCSA-N
MW380.43 g/mol
LogP4.12
Rot. Bonds6

About 1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone

1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone (PubChem CID 159475520) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone
PubChem CID159475520
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C=N/Cc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(N)c1
InChIInChI=1S/C19H16N4O3S/c1-12(24)13-5-6-15(17(20)8-13)9-21-10-19-22-18(11-27-19)14-3-2-4-16(7-14)23(25)26/h2-9,11H,10,20H2,1H3/b21-9+
InChIKeyJGUQYWHDYUSCQB-ZVBGSRNCSA-N
XLogP4.12
TPSA111.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole
CID 9174104
4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
CID 110337561
N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine
CID 82103351
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate
CID 23831503
2-amino-3-[6-(3-nitrophenyl)-2-pyridinyl]propanoic acid
CID 170879603
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone?
The IUPAC name of 1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone (CID 159475520) is 1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone?
The canonical SMILES for 1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone is CC(=O)c1ccc(/C=N/Cc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(N)c1.
What is the InChIKey of 1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone?
The InChIKey is JGUQYWHDYUSCQB-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-12(24)13-5-6-15(17(20)8-13)9-21-10-19-22-18(11-27-19)14-3-2-4-16(7-14)23(25)26/h2-9,11H,10,20H2,1H3/b21-9+.
What are the key properties of 1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone?
1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone has a molecular weight of 380.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone is sourced from PubChem (CID 159475520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).