N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

C26H18FN3O3S — CID 44943891

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)N(/N=C/c2coc3ccccc3c2=O)c2nc3ccc(F)cc3s2)c(C)c1
InChIInChI=1S/C26H18FN3O3S/c1-15-7-9-19(16(2)11-15)25(32)30(26-29-21-10-8-18(27)12-23(21)34-26)28-13-17-14-33-22-6-4-3-5-20(22)24(17)31/h3-14H,1-2H3/b28-13+
InChIKeyVPTKYKZGZMSOQB-XODNFHPESA-N
MW471.51 g/mol
LogP5.84
Rot. Bonds4

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 44943891) has the molecular formula C26H18FN3O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
PubChem CID44943891
Molecular FormulaC26H18FN3O3S
Molecular Weight471.51 g/mol
Exact Mass471.11
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)N(/N=C/c2coc3ccccc3c2=O)c2nc3ccc(F)cc3s2)c(C)c1
InChIInChI=1S/C26H18FN3O3S/c1-15-7-9-19(16(2)11-15)25(32)30(26-29-21-10-8-18(27)12-23(21)34-26)28-13-17-14-33-22-6-4-3-5-20(22)24(17)31/h3-14H,1-2H3/b28-13+
InChIKeyVPTKYKZGZMSOQB-XODNFHPESA-N
XLogP5.84
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44945016
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide
CID 44945064
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 44943830
4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44945079
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 44942772
3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 44943841
3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44945018
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44943806
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide
CID 44943820
4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44943881
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide
CID 44942654
N-[(Z)-furan-2-ylmethylideneamino]-2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 8609208

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (CID 44943891) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is Cc1ccc(C(=O)N(/N=C/c2coc3ccccc3c2=O)c2nc3ccc(F)cc3s2)c(C)c1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
The InChIKey is VPTKYKZGZMSOQB-XODNFHPESA-N. The full InChI is InChI=1S/C26H18FN3O3S/c1-15-7-9-19(16(2)11-15)25(32)30(26-29-21-10-8-18(27)12-23(21)34-26)28-13-17-14-33-22-6-4-3-5-20(22)24(17)31/h3-14H,1-2H3/b28-13+.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 471.51 g/mol, XLogP of 5.84, 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)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 44943891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).