N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide

C23H14BrN3O3S — CID 16821576

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
SMILESO=C(c1cc(=O)c2ccccc2o1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C23H14BrN3O3S/c24-15-7-8-17-21(10-15)31-23(26-17)27(13-14-4-3-9-25-12-14)22(29)20-11-18(28)16-5-1-2-6-19(16)30-20/h1-12H,13H2
InChIKeyRRGBBILJRCDFJB-UHFFFAOYSA-N
MW492.35 g/mol
LogP5.41
Rot. Bonds4

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide (PubChem CID 16821576) has the molecular formula C23H14BrN3O3S and a molecular weight of 492.35 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
PubChem CID16821576
Molecular FormulaC23H14BrN3O3S
Molecular Weight492.35 g/mol
Exact Mass490.99
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
SMILESO=C(c1cc(=O)c2ccccc2o1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C23H14BrN3O3S/c24-15-7-8-17-21(10-15)31-23(26-17)27(13-14-4-3-9-25-12-14)22(29)20-11-18(28)16-5-1-2-6-19(16)30-20/h1-12H,13H2
InChIKeyRRGBBILJRCDFJB-UHFFFAOYSA-N
XLogP5.41
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.35
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
CID 41110086
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
CID 40996261
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 43965962
N-(6-bromo-1,3-benzothiazol-2-yl)-7-ethoxy-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 40890007
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 43965952
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983232
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43967045
N-(6-bromo-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)naphthalene-2-carboxamide
CID 40983231
N-(6-bromo-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)imidazole-2-carboxamide
CID 43967721
2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41108529
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967725
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxo-N-(pyridin-3-ylmethyl)benzo[f]chromene-2-carboxamide
CID 40983084

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide (CID 16821576) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide is O=C(c1cc(=O)c2ccccc2o1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide?
The InChIKey is RRGBBILJRCDFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3O3S/c24-15-7-8-17-21(10-15)31-23(26-17)27(13-14-4-3-9-25-12-14)22(29)20-11-18(28)16-5-1-2-6-19(16)30-20/h1-12H,13H2.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide has a molecular weight of 492.35 g/mol, XLogP of 5.41, 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)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide is sourced from PubChem (CID 16821576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).