N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide

C24H13F2N3O3S — CID 44943461

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(/N=C/c1ccc(F)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C24H13F2N3O3S/c25-16-7-5-14(6-8-16)13-27-29(24-28-19-10-9-17(26)12-21(19)33-24)22(30)18-11-15-3-1-2-4-20(15)32-23(18)31/h1-13H/b27-13+
InChIKeyNFBKGILJEXYETD-UVHMKAGCSA-N
MW461.45 g/mol
LogP5.36
Rot. Bonds4

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide (PubChem CID 44943461) has the molecular formula C24H13F2N3O3S and a molecular weight of 461.45 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide
PubChem CID44943461
Molecular FormulaC24H13F2N3O3S
Molecular Weight461.45 g/mol
Exact Mass461.06
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(/N=C/c1ccc(F)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C24H13F2N3O3S/c25-16-7-5-14(6-8-16)13-27-29(24-28-19-10-9-17(26)12-21(19)33-24)22(30)18-11-15-3-1-2-4-20(15)32-23(18)31/h1-13H/b27-13+
InChIKeyNFBKGILJEXYETD-UVHMKAGCSA-N
XLogP5.36
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide
CID 44943270
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 44942738
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide
CID 44943568
N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 44944763
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 44945242
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide
CID 44941845
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943293
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943579
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 44942772
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943387

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide (CID 44943461) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide is O=C(c1cc2ccccc2oc1=O)N(/N=C/c1ccc(F)cc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide?
The InChIKey is NFBKGILJEXYETD-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H13F2N3O3S/c25-16-7-5-14(6-8-16)13-27-29(24-28-19-10-9-17(26)12-21(19)33-24)22(30)18-11-15-3-1-2-4-20(15)32-23(18)31/h1-13H/b27-13+.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide has a molecular weight of 461.45 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 44943461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).