2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide

C14H10BrN3OS — CID 79713852

IUPAC2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide
SMILESNc1cc(Br)ccc1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H10BrN3OS/c15-8-5-6-9(10(16)7-8)13(19)18-14-17-11-3-1-2-4-12(11)20-14/h1-7H,16H2,(H,17,18,19)
InChIKeyVFTJPWFUPMTANB-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.89
Rot. Bonds2

About 2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide

2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide (PubChem CID 79713852) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is 2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide.

Molecular Properties

Compound Name2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide
PubChem CID79713852
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide
SMILESNc1cc(Br)ccc1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H10BrN3OS/c15-8-5-6-9(10(16)7-8)13(19)18-14-17-11-3-1-2-4-12(11)20-14/h1-7H,16H2,(H,17,18,19)
InChIKeyVFTJPWFUPMTANB-UHFFFAOYSA-N
XLogP3.89
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(1,3-benzothiazol-2-yl)benzamide
CID 828314
2-amino-N-(1,3-benzothiazol-2-yl)-5-bromopyridine-3-carboxamide
CID 62153414
2-amino-N-(1,3-benzothiazol-2-yl)-5-chlorobenzamide
CID 29284368
N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide
CID 23804633
N-(1,3-benzothiazol-2-yl)-2-hydrazinylbenzamide
CID 62236744
3,5-diamino-N-(1,3-benzothiazol-2-yl)benzamide
CID 61092934
5-(1,3-benzothiazol-2-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 5147677
2-amino-N-(1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 848501
5-amino-N-(1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide
CID 45482651
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-hydroxybenzamide
CID 118657880
N-(1,3-benzothiazol-2-yl)-2-chloro-5-hydroxybenzamide
CID 106501274
N-(1,3-benzothiazol-2-yl)-2-fluoro-5-sulfanylbenzamide
CID 107021686

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide?
The IUPAC name of 2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide (CID 79713852) is 2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide.
What is the SMILES notation for 2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide?
The canonical SMILES for 2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide is Nc1cc(Br)ccc1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide?
The InChIKey is VFTJPWFUPMTANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c15-8-5-6-9(10(16)7-8)13(19)18-14-17-11-3-1-2-4-12(11)20-14/h1-7H,16H2,(H,17,18,19).
What are the key properties of 2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide?
2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide has a molecular weight of 348.23 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide is sourced from PubChem (CID 79713852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).