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

C25H16FN3O3S — CID 44943270

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide
SMILESCc1ccc(/C=N/N(C(=O)c2cc3ccccc3oc2=O)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H16FN3O3S/c1-15-6-8-16(9-7-15)14-27-29(25-28-20-11-10-18(26)13-22(20)33-25)23(30)19-12-17-4-2-3-5-21(17)32-24(19)31/h2-14H,1H3/b27-14+
InChIKeyNUWXMHGRLMRPJK-MZJWZYIUSA-N
MW457.49 g/mol
LogP5.53
Rot. Bonds4

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide (PubChem CID 44943270) has the molecular formula C25H16FN3O3S and a molecular weight of 457.49 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide
PubChem CID44943270
Molecular FormulaC25H16FN3O3S
Molecular Weight457.49 g/mol
Exact Mass457.09
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide
SMILESCc1ccc(/C=N/N(C(=O)c2cc3ccccc3oc2=O)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H16FN3O3S/c1-15-6-8-16(9-7-15)14-27-29(25-28-20-11-10-18(26)13-22(20)33-25)23(30)19-12-17-4-2-3-5-21(17)32-24(19)31/h2-14H,1H3/b27-14+
InChIKeyNUWXMHGRLMRPJK-MZJWZYIUSA-N
XLogP5.53
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.53
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-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide
CID 44943461
N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 44944763
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943293
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-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 44945242
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 44942772
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 7543493
N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 44944775
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944443
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44943298

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide (CID 44943270) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide is Cc1ccc(/C=N/N(C(=O)c2cc3ccccc3oc2=O)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide?
The InChIKey is NUWXMHGRLMRPJK-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H16FN3O3S/c1-15-6-8-16(9-7-15)14-27-29(25-28-20-11-10-18(26)13-22(20)33-25)23(30)19-12-17-4-2-3-5-21(17)32-24(19)31/h2-14H,1H3/b27-14+.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 5.53, 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-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 44943270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).