7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide

C18H14BrN3O3S — CID 130299059

IUPAC7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nc3cccc(Br)c3s2)COc2ccccc21
InChIInChI=1S/C18H14BrN3O3S/c1-22-13-7-2-3-8-14(13)25-9-12(18(22)24)20-16(23)17-21-11-6-4-5-10(19)15(11)26-17/h2-8,12H,9H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyWAUVSQKXZLPWLR-LBPRGKRZSA-N
MW432.30 g/mol
LogP3.21
Rot. Bonds2

About 7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide

7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 130299059) has the molecular formula C18H14BrN3O3S and a molecular weight of 432.30 g/mol. Its IUPAC name is 7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID130299059
Molecular FormulaC18H14BrN3O3S
Molecular Weight432.30 g/mol
Exact Mass430.99
IUPAC Name7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nc3cccc(Br)c3s2)COc2ccccc21
InChIInChI=1S/C18H14BrN3O3S/c1-22-13-7-2-3-8-14(13)25-9-12(18(22)24)20-16(23)17-21-11-6-4-5-10(19)15(11)26-17/h2-8,12H,9H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyWAUVSQKXZLPWLR-LBPRGKRZSA-N
XLogP3.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide (CID 130299059) is 7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nc3cccc(Br)c3s2)COc2ccccc21.
What is the InChIKey of 7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is WAUVSQKXZLPWLR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H14BrN3O3S/c1-22-13-7-2-3-8-14(13)25-9-12(18(22)24)20-16(23)17-21-11-6-4-5-10(19)15(11)26-17/h2-8,12H,9H2,1H3,(H,20,23)/t12-/m0/s1.
What are the key properties of 7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide?
7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 432.30 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 130299059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).