N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine

C21H20N4O6S — CID 2366125

IUPACN-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C21H20N4O6S/c1-28-8-7-22-21-24(18(12-32-21)14-3-5-16(29-2)6-4-14)23-11-15-9-19-20(31-13-30-19)10-17(15)25(26)27/h3-6,9-12H,7-8,13H2,1-2H3/b22-21-,23-11?
InChIKeyBQTRLBQEDHAFCU-ZBMKJTBLSA-N
MW456.48 g/mol
LogP3.29
Rot. Bonds8

About N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine

N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2366125) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID2366125
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC NameN-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C21H20N4O6S/c1-28-8-7-22-21-24(18(12-32-21)14-3-5-16(29-2)6-4-14)23-11-15-9-19-20(31-13-30-19)10-17(15)25(26)27/h3-6,9-12H,7-8,13H2,1-2H3/b22-21-,23-11?
InChIKeyBQTRLBQEDHAFCU-ZBMKJTBLSA-N
XLogP3.29
TPSA109.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (CID 2366125) is N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccc(OC)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is BQTRLBQEDHAFCU-ZBMKJTBLSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-28-8-7-22-21-24(18(12-32-21)14-3-5-16(29-2)6-4-14)23-11-15-9-19-20(31-13-30-19)10-17(15)25(26)27/h3-6,9-12H,7-8,13H2,1-2H3/b22-21-,23-11?.
What are the key properties of N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 456.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2366125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).