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

C20H20ClN3O3S — CID 4314416

IUPAC4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(Cl)cc2)n1N=Cc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C20H20ClN3O3S/c1-22-20-24(16(12-28-20)13-5-7-15(21)8-6-13)23-11-14-9-18(26-3)19(27-4)10-17(14)25-2/h5-12H,1-4H3/b22-20-,23-11?
InChIKeyGRTQTXZGMGAMFG-LEQNMTDOSA-N
MW417.92 g/mol
LogP4.31
Rot. Bonds6

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

4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 4314416) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID4314416
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(Cl)cc2)n1N=Cc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C20H20ClN3O3S/c1-22-20-24(16(12-28-20)13-5-7-15(21)8-6-13)23-11-14-9-18(26-3)19(27-4)10-17(14)25-2/h5-12H,1-4H3/b22-20-,23-11?
InChIKeyGRTQTXZGMGAMFG-LEQNMTDOSA-N
XLogP4.31
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 4314416) is 4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(Cl)cc2)n1N=Cc1cc(OC)c(OC)cc1OC.
What is the InChIKey of 4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is GRTQTXZGMGAMFG-LEQNMTDOSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-22-20-24(16(12-28-20)13-5-7-15(21)8-6-13)23-11-14-9-18(26-3)19(27-4)10-17(14)25-2/h5-12H,1-4H3/b22-20-,23-11?.
What are the key properties of 4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 417.92 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 4314416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).