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

C22H24N4O3S — CID 26012780

IUPACN-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCCCCCCOc1ccc(C=NNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C22H24N4O3S/c1-2-3-4-5-14-29-20-12-6-17(7-13-20)15-23-25-22-24-21(16-30-22)18-8-10-19(11-9-18)26(27)28/h6-13,15-16H,2-5,14H2,1H3,(H,24,25)
InChIKeyFZLBPZNEDLQKSU-UHFFFAOYSA-N
MW424.53 g/mol
LogP6.12
Rot. Bonds11

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

N-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 26012780) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID26012780
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCCCCCCOc1ccc(C=NNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C22H24N4O3S/c1-2-3-4-5-14-29-20-12-6-17(7-13-20)15-23-25-22-24-21(16-30-22)18-8-10-19(11-9-18)26(27)28/h6-13,15-16H,2-5,14H2,1H3,(H,24,25)
InChIKeyFZLBPZNEDLQKSU-UHFFFAOYSA-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-[(Z)-(4-hexoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42337314
N-[(Z)-(4-pentoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42336780
N-[(Z)-(4-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110533621
4-(4-methoxyphenyl)-N-[(Z)-(4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110534560
N-[(4-fluorophenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 5182877
N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 162660327
2-N-[(4-decoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625760
N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110339479
3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4192779
4-[(Z)-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135788950
N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110533642

Frequently Asked Questions

What is the IUPAC name of N-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 26012780) is N-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is CCCCCCOc1ccc(C=NNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1.
What is the InChIKey of N-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is FZLBPZNEDLQKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-2-3-4-5-14-29-20-12-6-17(7-13-20)15-23-25-22-24-21(16-30-22)18-8-10-19(11-9-18)26(27)28/h6-13,15-16H,2-5,14H2,1H3,(H,24,25).
What are the key properties of N-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-[(4-hexoxyphenyl)methylideneamino]-4-(4-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-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 26012780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).