5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline

C22H17ClN4O2S — CID 126616384

IUPAC5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(C(c2ccc(Cl)cc2)c2nccs2)cc1NCc1ccccn1
InChIInChI=1S/C22H17ClN4O2S/c23-17-7-4-15(5-8-17)21(22-25-11-12-30-22)16-6-9-20(27(28)29)19(13-16)26-14-18-3-1-2-10-24-18/h1-13,21,26H,14H2
InChIKeyGORCVWCYNRYCSQ-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.89
Rot. Bonds7

About 5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline

5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline (PubChem CID 126616384) has the molecular formula C22H17ClN4O2S and a molecular weight of 436.92 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline
PubChem CID126616384
Molecular FormulaC22H17ClN4O2S
Molecular Weight436.92 g/mol
Exact Mass436.08
IUPAC Name5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(C(c2ccc(Cl)cc2)c2nccs2)cc1NCc1ccccn1
InChIInChI=1S/C22H17ClN4O2S/c23-17-7-4-15(5-8-17)21(22-25-11-12-30-22)16-6-9-20(27(28)29)19(13-16)26-14-18-3-1-2-10-24-18/h1-13,21,26H,14H2
InChIKeyGORCVWCYNRYCSQ-UHFFFAOYSA-N
XLogP5.89
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.89
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 5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline?
The IUPAC name of 5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline (CID 126616384) is 5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline.
What is the SMILES notation for 5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline?
The canonical SMILES for 5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline is O=[N+]([O-])c1ccc(C(c2ccc(Cl)cc2)c2nccs2)cc1NCc1ccccn1.
What is the InChIKey of 5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline?
The InChIKey is GORCVWCYNRYCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S/c23-17-7-4-15(5-8-17)21(22-25-11-12-30-22)16-6-9-20(27(28)29)19(13-16)26-14-18-3-1-2-10-24-18/h1-13,21,26H,14H2.
What are the key properties of 5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline?
5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline has a molecular weight of 436.92 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-nitro-N-(pyridin-2-ylmethyl)aniline is sourced from PubChem (CID 126616384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).