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

C22H24N4O3S — CID 110339479

IUPACN-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
SMILESCCCCCCOc1ccccc1/C=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C22H24N4O3S/c1-2-3-4-7-13-29-21-12-6-5-9-18(21)15-23-25-22-24-20(16-30-22)17-10-8-11-19(14-17)26(27)28/h5-6,8-12,14-16H,2-4,7,13H2,1H3,(H,24,25)/b23-15+
InChIKeyMAACIVWACUFAOT-HZHRSRAPSA-N
MW424.53 g/mol
LogP6.12
Rot. Bonds11

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

N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 110339479) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID110339479
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
SMILESCCCCCCOc1ccccc1/C=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C22H24N4O3S/c1-2-3-4-7-13-29-21-12-6-5-9-18(21)15-23-25-22-24-20(16-30-22)17-10-8-11-19(14-17)26(27)28/h5-6,8-12,14-16H,2-4,7,13H2,1H3,(H,24,25)/b23-15+
InChIKeyMAACIVWACUFAOT-HZHRSRAPSA-N
XLogP6.12
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110338680
N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110339591
N-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 26012780
4-methyl-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170462
4-methyl-N-[(Z)-(2-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42421877
N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110338645
4-(3-methoxyphenyl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110536568
4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 2525275
2-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625942
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
N-[(E)-furan-2-ylmethylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337035
2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3747137

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine (CID 110339479) is N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine is CCCCCCOc1ccccc1/C=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is MAACIVWACUFAOT-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-2-3-4-7-13-29-21-12-6-5-9-18(21)15-23-25-22-24-20(16-30-22)17-10-8-11-19(14-17)26(27)28/h5-6,8-12,14-16H,2-4,7,13H2,1H3,(H,24,25)/b23-15+.
What are the key properties of N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 424.53 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110339479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).