N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine

C20H19N5O2S — CID 23768745

IUPACN-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=C(C)c1ccccn1
InChIInChI=1S/C20H19N5O2S/c1-14(2)12-22-20-24(23-15(3)18-6-4-5-11-21-18)19(13-28-20)16-7-9-17(10-8-16)25(26)27/h4-11,13H,1,12H2,2-3H3/b22-20-,23-15?
InChIKeyJOZAIBGQJGAIBR-CODSTPGJSA-N
MW393.47 g/mol
LogP4.27
Rot. Bonds6

About N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine

N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine (PubChem CID 23768745) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine
PubChem CID23768745
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=C(C)c1ccccn1
InChIInChI=1S/C20H19N5O2S/c1-14(2)12-22-20-24(23-15(3)18-6-4-5-11-21-18)19(13-28-20)16-7-9-17(10-8-16)25(26)27/h4-11,13H,1,12H2,2-3H3/b22-20-,23-15?
InChIKeyJOZAIBGQJGAIBR-CODSTPGJSA-N
XLogP4.27
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine (CID 23768745) is N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=C(C)c1ccccn1.
What is the InChIKey of N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is JOZAIBGQJGAIBR-CODSTPGJSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-14(2)12-22-20-24(23-15(3)18-6-4-5-11-21-18)19(13-28-20)16-7-9-17(10-8-16)25(26)27/h4-11,13H,1,12H2,2-3H3/b22-20-,23-15?.
What are the key properties of N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine?
N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 393.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 23768745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).