2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

C27H27N3O4S — CID 44944275

IUPAC2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/N(C(=O)c2ccc(C)cc2C)c2nc3ccc(C)cc3s2)cc(OC)c1OC
InChIInChI=1S/C27H27N3O4S/c1-16-7-9-20(18(3)11-16)26(31)30(27-29-21-10-8-17(2)12-24(21)35-27)28-15-19-13-22(32-4)25(34-6)23(14-19)33-5/h7-15H,1-6H3/b28-15+
InChIKeyYQWDCQJVLDIMHW-RWPZCVJISA-N
MW489.60 g/mol
LogP5.93
Rot. Bonds7

About 2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44944275) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID44944275
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/N(C(=O)c2ccc(C)cc2C)c2nc3ccc(C)cc3s2)cc(OC)c1OC
InChIInChI=1S/C27H27N3O4S/c1-16-7-9-20(18(3)11-16)26(31)30(27-29-21-10-8-17(2)12-24(21)35-27)28-15-19-13-22(32-4)25(34-6)23(14-19)33-5/h7-15H,1-6H3/b28-15+
InChIKeyYQWDCQJVLDIMHW-RWPZCVJISA-N
XLogP5.93
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44944195
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945392
2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944523
N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44944188
3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945409
2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945485
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44942986
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 44942772
N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 8609208
3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44944832
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44942976

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44944275) is 2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N/N(C(=O)c2ccc(C)cc2C)c2nc3ccc(C)cc3s2)cc(OC)c1OC.
What is the InChIKey of 2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is YQWDCQJVLDIMHW-RWPZCVJISA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-16-7-9-20(18(3)11-16)26(31)30(27-29-21-10-8-17(2)12-24(21)35-27)28-15-19-13-22(32-4)25(34-6)23(14-19)33-5/h7-15H,1-6H3/b28-15+.
What are the key properties of 2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 489.60 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44944275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).