4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine

C19H20N4O6S — CID 2436592

IUPAC4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2cc(OC)ccc2OC)n1N=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C19H20N4O6S/c1-26-9-8-20-19-22(21-11-14-5-7-18(29-14)23(24)25)16(12-30-19)15-10-13(27-2)4-6-17(15)28-3/h4-7,10-12H,8-9H2,1-3H3/b20-19-,21-11?
InChIKeyYVOQRFXVMNHYFA-PCSFFSRSSA-N
MW432.46 g/mol
LogP3.16
Rot. Bonds9

About 4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine

4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2436592) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID2436592
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2cc(OC)ccc2OC)n1N=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C19H20N4O6S/c1-26-9-8-20-19-22(21-11-14-5-7-18(29-14)23(24)25)16(12-30-19)15-10-13(27-2)4-6-17(15)28-3/h4-7,10-12H,8-9H2,1-3H3/b20-19-,21-11?
InChIKeyYVOQRFXVMNHYFA-PCSFFSRSSA-N
XLogP3.16
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.16
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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Related Compounds

4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23903751
(Z)-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 7975050
N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23793462
N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2366125
(Z)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(Z)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 9410516
(Z)-N-(2-methoxyethyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7975500
N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 23818844
N-methyl-4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23824686
(Z)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(Z)-[(2R)-2-phenylpropylidene]amino]-1,3-thiazol-2-imine
CID 8003103
4-(2,5-dimethoxyphenyl)-N-methyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23879982
(Z)-4-(4-bromophenyl)-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 7975149
4-(2,5-dimethoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23850523

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 2436592) is 4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2cc(OC)ccc2OC)n1N=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is YVOQRFXVMNHYFA-PCSFFSRSSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-26-9-8-20-19-22(21-11-14-5-7-18(29-14)23(24)25)16(12-30-19)15-10-13(27-2)4-6-17(15)28-3/h4-7,10-12H,8-9H2,1-3H3/b20-19-,21-11?.
What are the key properties of 4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 432.46 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2436592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).