N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

C15H13BrN2O2S2 — CID 32776574

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccccc21)NCc1ccc(Br)s1
InChIInChI=1S/C15H13BrN2O2S2/c16-13-6-5-10(22-13)7-17-14(19)8-18-11-3-1-2-4-12(11)21-9-15(18)20/h1-6H,7-9H2,(H,17,19)
InChIKeyIKGLJBBTLDXRBN-UHFFFAOYSA-N
MW397.32 g/mol
LogP3.27
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 32776574) has the molecular formula C15H13BrN2O2S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID32776574
Molecular FormulaC15H13BrN2O2S2
Molecular Weight397.32 g/mol
Exact Mass395.96
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccccc21)NCc1ccc(Br)s1
InChIInChI=1S/C15H13BrN2O2S2/c16-13-6-5-10(22-13)7-17-14(19)8-18-11-3-1-2-4-12(11)21-9-15(18)20/h1-6H,7-9H2,(H,17,19)
InChIKeyIKGLJBBTLDXRBN-UHFFFAOYSA-N
XLogP3.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 32777011
N-[(2-fluorophenyl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51195485
2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide
CID 18110081
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 78810663
N-(2-bromophenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18195793
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798
N-[3-(methylamino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119430219
N-(2-morpholin-4-ylethyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262033
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
CID 119227237
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 5115832
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-phenoxyethyl)acetamide
CID 18111140
N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 32775046

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 32776574) is N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is O=C(CN1C(=O)CSc2ccccc21)NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is IKGLJBBTLDXRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S2/c16-13-6-5-10(22-13)7-17-14(19)8-18-11-3-1-2-4-12(11)21-9-15(18)20/h1-6H,7-9H2,(H,17,19).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 397.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 32776574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).