N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide

C16H12BrN3O2S — CID 26622964

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(CNC(=O)c1ccc2ncsc2c1)Nc1ccccc1Br
InChIInChI=1S/C16H12BrN3O2S/c17-11-3-1-2-4-12(11)20-15(21)8-18-16(22)10-5-6-13-14(7-10)23-9-19-13/h1-7,9H,8H2,(H,18,22)(H,20,21)
InChIKeyISBKLSPBBVNHRX-UHFFFAOYSA-N
MW390.26 g/mol
LogP3.43
Rot. Bonds4

About N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide

N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 26622964) has the molecular formula C16H12BrN3O2S and a molecular weight of 390.26 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID26622964
Molecular FormulaC16H12BrN3O2S
Molecular Weight390.26 g/mol
Exact Mass388.98
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(CNC(=O)c1ccc2ncsc2c1)Nc1ccccc1Br
InChIInChI=1S/C16H12BrN3O2S/c17-11-3-1-2-4-12(11)20-15(21)8-18-16(22)10-5-6-13-14(7-10)23-9-19-13/h1-7,9H,8H2,(H,18,22)(H,20,21)
InChIKeyISBKLSPBBVNHRX-UHFFFAOYSA-N
XLogP3.43
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-bromoanilino)-2-oxoethyl]-3-methoxy-4-methylbenzamide
CID 9089623
N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 16546690
N-[2-(2-bromoanilino)-2-oxoethyl]quinoxaline-2-carboxamide
CID 9456802
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17397618
N-benzyl-3-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide
CID 17455733
N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
CID 143657790
N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide
CID 90599506
N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide
CID 90500517
N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 7941785
N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 9453681

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide (CID 26622964) is N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide is O=C(CNC(=O)c1ccc2ncsc2c1)Nc1ccccc1Br.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ISBKLSPBBVNHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2S/c17-11-3-1-2-4-12(11)20-15(21)8-18-16(22)10-5-6-13-14(7-10)23-9-19-13/h1-7,9H,8H2,(H,18,22)(H,20,21).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 390.26 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 26622964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).