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

C21H22N4O3S — CID 110338680

IUPAC4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C21H22N4O3S/c1-2-3-4-12-28-19-10-8-16(9-11-19)14-22-24-21-23-20(15-29-21)17-6-5-7-18(13-17)25(26)27/h5-11,13-15H,2-4,12H2,1H3,(H,23,24)/b22-14+
InChIKeyFTBMBYKSSCOHOF-HYARGMPZSA-N
MW410.50 g/mol
LogP5.73
Rot. Bonds10

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

4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 110338680) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID110338680
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C21H22N4O3S/c1-2-3-4-12-28-19-10-8-16(9-11-19)14-22-24-21-23-20(15-29-21)17-6-5-7-18(13-17)25(26)27/h5-11,13-15H,2-4,12H2,1H3,(H,23,24)/b22-14+
InChIKeyFTBMBYKSSCOHOF-HYARGMPZSA-N
XLogP5.73
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.73
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

N-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 26012780
N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110339479
4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787862
N-[(Z)-(4-pentoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42336780
N-[(Z)-(4-hexoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42337314
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
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337726
N-[(Z)-(4-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110533621
4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110340829
2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3747137
N-[(E)-furan-2-ylmethylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337035

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (CID 110338680) is 4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is CCCCCOc1ccc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of 4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is FTBMBYKSSCOHOF-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-3-4-12-28-19-10-8-16(9-11-19)14-22-24-21-23-20(15-29-21)17-6-5-7-18(13-17)25(26)27/h5-11,13-15H,2-4,12H2,1H3,(H,23,24)/b22-14+.
What are the key properties of 4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 410.50 g/mol, XLogP of 5.73, 10 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)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 110338680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).