N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

C16H13BrN2O2S — CID 7455287

IUPACN-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)sc2ccccc21)Nc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2S/c17-11-5-7-12(8-6-11)18-15(20)9-10-19-13-3-1-2-4-14(13)22-16(19)21/h1-8H,9-10H2,(H,18,20)
InChIKeyYHAUVJNEWWVOPC-UHFFFAOYSA-N
MW377.26 g/mol
LogP3.85
Rot. Bonds4

About N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide (PubChem CID 7455287) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
PubChem CID7455287
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC NameN-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)sc2ccccc21)Nc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2S/c17-11-5-7-12(8-6-11)18-15(20)9-10-19-13-3-1-2-4-14(13)22-16(19)21/h1-8H,9-10H2,(H,18,20)
InChIKeyYHAUVJNEWWVOPC-UHFFFAOYSA-N
XLogP3.85
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The IUPAC name of N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide (CID 7455287) is N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide is O=C(CCn1c(=O)sc2ccccc21)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The InChIKey is YHAUVJNEWWVOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2S/c17-11-5-7-12(8-6-11)18-15(20)9-10-19-13-3-1-2-4-14(13)22-16(19)21/h1-8H,9-10H2,(H,18,20).
What are the key properties of N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide has a molecular weight of 377.26 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide is sourced from PubChem (CID 7455287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).