4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide

C11H9Br2ClN2OS — CID 17244915

IUPAC4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide
SMILESO=C(CCCCl)Nc1nc2c(Br)cc(Br)cc2s1
InChIInChI=1S/C11H9Br2ClN2OS/c12-6-4-7(13)10-8(5-6)18-11(16-10)15-9(17)2-1-3-14/h4-5H,1-3H2,(H,15,16,17)
InChIKeyNJCOGZCPAGCLIG-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.78
Rot. Bonds4

About 4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide

4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide (PubChem CID 17244915) has the molecular formula C11H9Br2ClN2OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide
PubChem CID17244915
Molecular FormulaC11H9Br2ClN2OS
Molecular Weight412.53 g/mol
Exact Mass409.85
IUPAC Name4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide
SMILESO=C(CCCCl)Nc1nc2c(Br)cc(Br)cc2s1
InChIInChI=1S/C11H9Br2ClN2OS/c12-6-4-7(13)10-8(5-6)18-11(16-10)15-9(17)2-1-3-14/h4-5H,1-3H2,(H,15,16,17)
InChIKeyNJCOGZCPAGCLIG-UHFFFAOYSA-N
XLogP4.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide (CID 17244915) is 4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide is O=C(CCCCl)Nc1nc2c(Br)cc(Br)cc2s1.
What is the InChIKey of 4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is NJCOGZCPAGCLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2ClN2OS/c12-6-4-7(13)10-8(5-6)18-11(16-10)15-9(17)2-1-3-14/h4-5H,1-3H2,(H,15,16,17).
What are the key properties of 4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide?
4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 412.53 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4,6-dibromo-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 17244915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).