5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine

C22H18N4O3S — CID 15419191

IUPAC5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine
SMILESCOc1ccc(/N=c2\sn(-c3ccccc3)c(Nc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O3S/c1-29-19-14-12-17(13-15-19)24-22-20(26(27)28)21(23-16-8-4-2-5-9-16)25(30-22)18-10-6-3-7-11-18/h2-15,23H,1H3/b24-22-
InChIKeyPNKZXXGHSHIWGN-GYHWCHFESA-N
MW418.48 g/mol
LogP5.43
Rot. Bonds6

About 5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine

5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine (PubChem CID 15419191) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine
PubChem CID15419191
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine
SMILESCOc1ccc(/N=c2\sn(-c3ccccc3)c(Nc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O3S/c1-29-19-14-12-17(13-15-19)24-22-20(26(27)28)21(23-16-8-4-2-5-9-16)25(30-22)18-10-6-3-7-11-18/h2-15,23H,1H3/b24-22-
InChIKeyPNKZXXGHSHIWGN-GYHWCHFESA-N
XLogP5.43
TPSA81.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine?
The IUPAC name of 5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine (CID 15419191) is 5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine.
What is the SMILES notation for 5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine?
The canonical SMILES for 5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine is COc1ccc(/N=c2\sn(-c3ccccc3)c(Nc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine?
The InChIKey is PNKZXXGHSHIWGN-GYHWCHFESA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-29-19-14-12-17(13-15-19)24-22-20(26(27)28)21(23-16-8-4-2-5-9-16)25(30-22)18-10-6-3-7-11-18/h2-15,23H,1H3/b24-22-.
What are the key properties of 5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine?
5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine has a molecular weight of 418.48 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)imino-4-nitro-N,2-diphenyl-1,2-thiazol-3-amine is sourced from PubChem (CID 15419191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).