5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide

C17H13BrClN3O2S — CID 17313481

IUPAC5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
SMILESCCC(=O)Nc1nc2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2s1
InChIInChI=1S/C17H13BrClN3O2S/c1-2-15(23)22-17-21-13-6-4-10(8-14(13)25-17)20-16(24)11-7-9(18)3-5-12(11)19/h3-8H,2H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyYBOLWPJLWIGAKG-UHFFFAOYSA-N
MW438.73 g/mol
LogP5.31
Rot. Bonds4

About 5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide

5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide (PubChem CID 17313481) has the molecular formula C17H13BrClN3O2S and a molecular weight of 438.73 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
PubChem CID17313481
Molecular FormulaC17H13BrClN3O2S
Molecular Weight438.73 g/mol
Exact Mass436.96
IUPAC Name5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
SMILESCCC(=O)Nc1nc2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2s1
InChIInChI=1S/C17H13BrClN3O2S/c1-2-15(23)22-17-21-13-6-4-10(8-14(13)25-17)20-16(24)11-7-9(18)3-5-12(11)19/h3-8H,2H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyYBOLWPJLWIGAKG-UHFFFAOYSA-N
XLogP5.31
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethoxy-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 6457255
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethoxybenzamide
CID 54783487
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17336201
5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17313994
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-hydroxybenzamide
CID 118657880
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-(hydroxymethyl)benzamide
CID 130288197
methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128932
N-(2-acetamido-1,3-benzothiazol-6-yl)-5-chloro-2-fluorobenzamide
CID 55769791
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide (CID 17313481) is 5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide is CCC(=O)Nc1nc2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2s1.
What is the InChIKey of 5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is YBOLWPJLWIGAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O2S/c1-2-15(23)22-17-21-13-6-4-10(8-14(13)25-17)20-16(24)11-7-9(18)3-5-12(11)19/h3-8H,2H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide?
5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 438.73 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 17313481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).