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

C23H18N4O3S — CID 2787862

IUPAC4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2csc(NN=Cc3ccc(OCc4ccccc4)cc3)n2)c1
InChIInChI=1S/C23H18N4O3S/c28-27(29)20-8-4-7-19(13-20)22-16-31-23(25-22)26-24-14-17-9-11-21(12-10-17)30-15-18-5-2-1-3-6-18/h1-14,16H,15H2,(H,25,26)
InChIKeyAPJKXXCBACKUKJ-UHFFFAOYSA-N
MW430.49 g/mol
LogP5.74
Rot. Bonds8

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

4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 2787862) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID2787862
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2csc(NN=Cc3ccc(OCc4ccccc4)cc3)n2)c1
InChIInChI=1S/C23H18N4O3S/c28-27(29)20-8-4-7-19(13-20)22-16-31-23(25-22)26-24-14-17-9-11-21(12-10-17)30-15-18-5-2-1-3-6-18/h1-14,16H,15H2,(H,25,26)
InChIKeyAPJKXXCBACKUKJ-UHFFFAOYSA-N
XLogP5.74
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 55.74
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

4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110338680
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-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 3136869
3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 168576975
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
4-(4-bromophenyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 124529739
N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110339479
N-[(E)-furan-2-ylmethylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337035
4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole
CID 9174104

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (CID 2787862) is 4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is O=[N+]([O-])c1cccc(-c2csc(NN=Cc3ccc(OCc4ccccc4)cc3)n2)c1.
What is the InChIKey of 4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is APJKXXCBACKUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c28-27(29)20-8-4-7-19(13-20)22-16-31-23(25-22)26-24-14-17-9-11-21(12-10-17)30-15-18-5-2-1-3-6-18/h1-14,16H,15H2,(H,25,26).
What are the key properties of 4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 430.49 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 2787862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).