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

C25H22FN3O5S — CID 44942986

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(C(=O)N(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H22FN3O5S/c1-31-18-8-5-16(6-9-18)24(30)29(25-28-19-10-7-17(26)13-22(19)35-25)27-14-15-11-20(32-2)23(34-4)21(12-15)33-3/h5-14H,1-4H3/b27-14+
InChIKeyGZTTXZOBWWWKOZ-MZJWZYIUSA-N
MW495.53 g/mol
LogP5.15
Rot. Bonds8

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44942986) has the molecular formula C25H22FN3O5S and a molecular weight of 495.53 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID44942986
Molecular FormulaC25H22FN3O5S
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(C(=O)N(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H22FN3O5S/c1-31-18-8-5-16(6-9-18)24(30)29(25-28-19-10-7-17(26)13-22(19)35-25)27-14-15-11-20(32-2)23(34-4)21(12-15)33-3/h5-14H,1-4H3/b27-14+
InChIKeyGZTTXZOBWWWKOZ-MZJWZYIUSA-N
XLogP5.15
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945392
3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945409
3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44942976
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
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)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943335
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44943024
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44944195
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942306
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 44942712
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 44942699
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44943597

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44942986) is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1ccc(C(=O)N(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is GZTTXZOBWWWKOZ-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H22FN3O5S/c1-31-18-8-5-16(6-9-18)24(30)29(25-28-19-10-7-17(26)13-22(19)35-25)27-14-15-11-20(32-2)23(34-4)21(12-15)33-3/h5-14H,1-4H3/b27-14+.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 495.53 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44942986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).