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

C25H22N4O6S — CID 44944188

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/N(C(=O)c2cccc([N+](=O)[O-])c2)c2nc3ccc(C)cc3s2)cc(OC)c1OC
InChIInChI=1S/C25H22N4O6S/c1-15-8-9-19-22(10-15)36-25(27-19)28(24(30)17-6-5-7-18(13-17)29(31)32)26-14-16-11-20(33-2)23(35-4)21(12-16)34-3/h5-14H,1-4H3/b26-14+
InChIKeyDXEVPHFFJWUYLB-VULFUBBASA-N
MW506.54 g/mol
LogP5.22
Rot. Bonds8

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

N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44944188) has the molecular formula C25H22N4O6S and a molecular weight of 506.54 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID44944188
Molecular FormulaC25H22N4O6S
Molecular Weight506.54 g/mol
Exact Mass506.13
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/N(C(=O)c2cccc([N+](=O)[O-])c2)c2nc3ccc(C)cc3s2)cc(OC)c1OC
InChIInChI=1S/C25H22N4O6S/c1-15-8-9-19-22(10-15)36-25(27-19)28(24(30)17-6-5-7-18(13-17)29(31)32)26-14-16-11-20(33-2)23(35-4)21(12-16)34-3/h5-14H,1-4H3/b26-14+
InChIKeyDXEVPHFFJWUYLB-VULFUBBASA-N
XLogP5.22
TPSA116.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44944195
2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44944275
N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944353
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide
CID 44941997
3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44944832
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945392
3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944539
N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944532
3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944566
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-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944523
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 N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44944188) is N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N/N(C(=O)c2cccc([N+](=O)[O-])c2)c2nc3ccc(C)cc3s2)cc(OC)c1OC.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is DXEVPHFFJWUYLB-VULFUBBASA-N. The full InChI is InChI=1S/C25H22N4O6S/c1-15-8-9-19-22(10-15)36-25(27-19)28(24(30)17-6-5-7-18(13-17)29(31)32)26-14-16-11-20(33-2)23(35-4)21(12-16)34-3/h5-14H,1-4H3/b26-14+.
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 506.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44944188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).