N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide

C28H16BrN3O3S — CID 44942654

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide
SMILESO=C(c1cccc2ccccc12)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C28H16BrN3O3S/c29-19-12-13-23-25(14-19)36-28(31-23)32(27(34)21-10-5-7-17-6-1-2-8-20(17)21)30-15-18-16-35-24-11-4-3-9-22(24)26(18)33/h1-16H/b30-15+
InChIKeyUJKNCELZRHFFQM-FJEPWZHXSA-N
MW554.43 g/mol
LogP7.00
Rot. Bonds4

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide (PubChem CID 44942654) has the molecular formula C28H16BrN3O3S and a molecular weight of 554.43 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide
PubChem CID44942654
Molecular FormulaC28H16BrN3O3S
Molecular Weight554.43 g/mol
Exact Mass553.01
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide
SMILESO=C(c1cccc2ccccc12)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C28H16BrN3O3S/c29-19-12-13-23-25(14-19)36-28(31-23)32(27(34)21-10-5-7-17-6-1-2-8-20(17)21)30-15-18-16-35-24-11-4-3-9-22(24)26(18)33/h1-16H/b30-15+
InChIKeyUJKNCELZRHFFQM-FJEPWZHXSA-N
XLogP7.00
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.43
LogP ≤ 57.00
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

N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44942610
3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44945018
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 44942646
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide
CID 44945064
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44945016
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44943891
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-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44943806
3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44946239
3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 44943841
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide
CID 44941845

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide (CID 44942654) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide is O=C(c1cccc2ccccc12)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide?
The InChIKey is UJKNCELZRHFFQM-FJEPWZHXSA-N. The full InChI is InChI=1S/C28H16BrN3O3S/c29-19-12-13-23-25(14-19)36-28(31-23)32(27(34)21-10-5-7-17-6-1-2-8-20(17)21)30-15-18-16-35-24-11-4-3-9-22(24)26(18)33/h1-16H/b30-15+.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide has a molecular weight of 554.43 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide is sourced from PubChem (CID 44942654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).