4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine

C21H15N3O3S — CID 2255625

IUPAC4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C21H15N3O3S/c25-24(26)17-6-4-5-15(13-17)20-14-28-21(23-20)22-16-9-11-19(12-10-16)27-18-7-2-1-3-8-18/h1-14H,(H,22,23)
InChIKeyNOEZBEIXNJEIQV-UHFFFAOYSA-N
MW389.44 g/mol
LogP6.25
Rot. Bonds6

About 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine

4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 2255625) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
PubChem CID2255625
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C21H15N3O3S/c25-24(26)17-6-4-5-15(13-17)20-14-28-21(23-20)22-16-9-11-19(12-10-16)27-18-7-2-1-3-8-18/h1-14H,(H,22,23)
InChIKeyNOEZBEIXNJEIQV-UHFFFAOYSA-N
XLogP6.25
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine (CID 2255625) is 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1cccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c1.
What is the InChIKey of 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is NOEZBEIXNJEIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c25-24(26)17-6-4-5-15(13-17)20-14-28-21(23-20)22-16-9-11-19(12-10-16)27-18-7-2-1-3-8-18/h1-14H,(H,22,23).
What are the key properties of 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine?
4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 389.44 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2255625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).