4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine

C19H18N4O3S — CID 110340829

IUPAC4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCC(C)Oc1cccc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C19H18N4O3S/c1-13(2)26-17-8-3-5-14(9-17)11-20-22-19-21-18(12-27-19)15-6-4-7-16(10-15)23(24)25/h3-13H,1-2H3,(H,21,22)/b20-11+
InChIKeyQNWWSZLKCGYHCE-RGVLZGJSSA-N
MW382.45 g/mol
LogP4.95
Rot. Bonds7

About 4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine

4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 110340829) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID110340829
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCC(C)Oc1cccc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C19H18N4O3S/c1-13(2)26-17-8-3-5-14(9-17)11-20-22-19-21-18(12-27-19)15-6-4-7-16(10-15)23(24)25/h3-13H,1-2H3,(H,21,22)/b20-11+
InChIKeyQNWWSZLKCGYHCE-RGVLZGJSSA-N
XLogP4.95
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
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

N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337726
4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135786388
4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
CID 110337561
4-(3-methoxyphenyl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110536570
2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3747137
4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110338680
4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787862
N-[(E)-furan-2-ylmethylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337035
4-phenyl-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 27273511
2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627399
[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2097285
N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110339479

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine (CID 110340829) is 4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine is CC(C)Oc1cccc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.
What is the InChIKey of 4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is QNWWSZLKCGYHCE-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-13(2)26-17-8-3-5-14(9-17)11-20-22-19-21-18(12-27-19)15-6-4-7-16(10-15)23(24)25/h3-13H,1-2H3,(H,21,22)/b20-11+.
What are the key properties of 4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 382.45 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 110340829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).