(3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C23H15BrN2O3S — CID 40884380

IUPAC(3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C23H15BrN2O3S/c24-16-7-9-18-20(12-16)30-23(25-18)26-21(27)14-6-8-17-15(10-14)11-19(29-22(17)28)13-4-2-1-3-5-13/h1-10,12,19H,11H2,(H,25,26,27)/t19-/m0/s1
InChIKeyASLZJCJDRSXHSC-IBGZPJMESA-N
MW479.36 g/mol
LogP5.77
Rot. Bonds3

About (3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

(3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 40884380) has the molecular formula C23H15BrN2O3S and a molecular weight of 479.36 g/mol. Its IUPAC name is (3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID40884380
Molecular FormulaC23H15BrN2O3S
Molecular Weight479.36 g/mol
Exact Mass478.00
IUPAC Name(3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C23H15BrN2O3S/c24-16-7-9-18-20(12-16)30-23(25-18)26-21(27)14-6-8-17-15(10-14)11-19(29-22(17)28)13-4-2-1-3-5-13/h1-10,12,19H,11H2,(H,25,26,27)/t19-/m0/s1
InChIKeyASLZJCJDRSXHSC-IBGZPJMESA-N
XLogP5.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 121082888
N-(6-bromo-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 43952277
(3R)-N-(6-methoxy-3-pyridinyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 92519297
methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate
CID 4911192
N-(6-bromo-1,3-benzothiazol-2-yl)-4-nitrosobenzamide
CID 143038255
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 4162371
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
(3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 25396823
2-benzamido-N-cyclohexyl-1,3-benzothiazole-6-carboxamide
CID 4159999
N-[2-(naphthalene-2-carbonylamino)-1,3-benzothiazol-6-yl]naphthalene-2-carboxamide
CID 4025738
(3R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41194480
[(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23907634

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 40884380) is (3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is O=C(Nc1nc2ccc(Br)cc2s1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of (3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is ASLZJCJDRSXHSC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H15BrN2O3S/c24-16-7-9-18-20(12-16)30-23(25-18)26-21(27)14-6-8-17-15(10-14)11-19(29-22(17)28)13-4-2-1-3-5-13/h1-10,12,19H,11H2,(H,25,26,27)/t19-/m0/s1.
What are the key properties of (3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 479.36 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 40884380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).