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

C23H20N4O6S — CID 23903751

IUPAC4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOc1cccc(/N=c2\scc(-c3cc(OC)ccc3OC)n2N=Cc2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C23H20N4O6S/c1-30-16-6-4-5-15(11-16)25-23-26(24-13-18-8-10-22(33-18)27(28)29)20(14-34-23)19-12-17(31-2)7-9-21(19)32-3/h4-14H,1-3H3/b24-13?,25-23-
InChIKeyNXFCBZMJBFLUPF-FZUBVGGKSA-N
MW480.50 g/mol
LogP4.86
Rot. Bonds8

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

4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23903751) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID23903751
Molecular FormulaC23H20N4O6S
Molecular Weight480.50 g/mol
Exact Mass480.11
IUPAC Name4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOc1cccc(/N=c2\scc(-c3cc(OC)ccc3OC)n2N=Cc2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C23H20N4O6S/c1-30-16-6-4-5-15(11-16)25-23-26(24-13-18-8-10-22(33-18)27(28)29)20(14-34-23)19-12-17(31-2)7-9-21(19)32-3/h4-14H,1-3H3/b24-13?,25-23-
InChIKeyNXFCBZMJBFLUPF-FZUBVGGKSA-N
XLogP4.86
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 23903751) is 4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is COc1cccc(/N=c2\scc(-c3cc(OC)ccc3OC)n2N=Cc2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is NXFCBZMJBFLUPF-FZUBVGGKSA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-30-16-6-4-5-15(11-16)25-23-26(24-13-18-8-10-22(33-18)27(28)29)20(14-34-23)19-12-17(31-2)7-9-21(19)32-3/h4-14H,1-3H3/b24-13?,25-23-.
What are the key properties of 4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 480.50 g/mol, XLogP of 4.86, 8 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-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23903751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).