3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

C20H20N4O5S — CID 1498055

IUPAC3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOc1cc(C=NN=c2scc(-c3ccc([N+](=O)[O-])cc3)n2C)cc(OC)c1OC
InChIInChI=1S/C20H20N4O5S/c1-23-16(14-5-7-15(8-6-14)24(25)26)12-30-20(23)22-21-11-13-9-17(27-2)19(29-4)18(10-13)28-3/h5-12H,1-4H3
InChIKeyYJJZRTCUOGICII-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.62
Rot. Bonds7

About 3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 1498055) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID1498055
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOc1cc(C=NN=c2scc(-c3ccc([N+](=O)[O-])cc3)n2C)cc(OC)c1OC
InChIInChI=1S/C20H20N4O5S/c1-23-16(14-5-7-15(8-6-14)24(25)26)12-30-20(23)22-21-11-13-9-17(27-2)19(29-4)18(10-13)28-3/h5-12H,1-4H3
InChIKeyYJJZRTCUOGICII-UHFFFAOYSA-N
XLogP3.62
TPSA100.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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 3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 1498055) is 3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is COc1cc(C=NN=c2scc(-c3ccc([N+](=O)[O-])cc3)n2C)cc(OC)c1OC.
What is the InChIKey of 3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is YJJZRTCUOGICII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-23-16(14-5-7-15(8-6-14)24(25)26)12-30-20(23)22-21-11-13-9-17(27-2)19(29-4)18(10-13)28-3/h5-12H,1-4H3.
What are the key properties of 3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 428.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 1498055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).