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

C28H23FN4O6S — CID 44943024

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/N(C(=O)c2cccc(N3C(=O)CCC3=O)c2)c2nc3ccc(F)cc3s2)cc(OC)c1OC
InChIInChI=1S/C28H23FN4O6S/c1-37-21-11-16(12-22(38-2)26(21)39-3)15-30-33(28-31-20-8-7-18(29)14-23(20)40-28)27(36)17-5-4-6-19(13-17)32-24(34)9-10-25(32)35/h4-8,11-15H,9-10H2,1-3H3/b30-15+
InChIKeyPQNAPRMJZFQJRQ-FJEPWZHXSA-N
MW562.58 g/mol
LogP4.80
Rot. Bonds8

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

3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44943024) has the molecular formula C28H23FN4O6S and a molecular weight of 562.58 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID44943024
Molecular FormulaC28H23FN4O6S
Molecular Weight562.58 g/mol
Exact Mass562.13
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/N(C(=O)c2cccc(N3C(=O)CCC3=O)c2)c2nc3ccc(F)cc3s2)cc(OC)c1OC
InChIInChI=1S/C28H23FN4O6S/c1-37-21-11-16(12-22(38-2)26(21)39-3)15-30-33(28-31-20-8-7-18(29)14-23(20)40-28)27(36)17-5-4-6-19(13-17)32-24(34)9-10-25(32)35/h4-8,11-15H,9-10H2,1-3H3/b30-15+
InChIKeyPQNAPRMJZFQJRQ-FJEPWZHXSA-N
XLogP4.80
TPSA110.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44942986
N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942818
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945798
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945611
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-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941740
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 44942712
3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945409
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 44942697
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)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943579

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44943024) is 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N/N(C(=O)c2cccc(N3C(=O)CCC3=O)c2)c2nc3ccc(F)cc3s2)cc(OC)c1OC.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is PQNAPRMJZFQJRQ-FJEPWZHXSA-N. The full InChI is InChI=1S/C28H23FN4O6S/c1-37-21-11-16(12-22(38-2)26(21)39-3)15-30-33(28-31-20-8-7-18(29)14-23(20)40-28)27(36)17-5-4-6-19(13-17)32-24(34)9-10-25(32)35/h4-8,11-15H,9-10H2,1-3H3/b30-15+.
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 562.58 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44943024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).