3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide

C14H9ClN2O4S — CID 155547551

IUPAC3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C14H9ClN2O4S/c15-9-3-1-2-8(6-9)13(18)16-10-4-5-12-11(7-10)14(19)17-22(12,20)21/h1-7H,(H,16,18)(H,17,19)
InChIKeyWJSNUMIOITZHKE-UHFFFAOYSA-N
MW336.76 g/mol
LogP2.02
Rot. Bonds2

About 3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide

3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide (PubChem CID 155547551) has the molecular formula C14H9ClN2O4S and a molecular weight of 336.76 g/mol. Its IUPAC name is 3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide
PubChem CID155547551
Molecular FormulaC14H9ClN2O4S
Molecular Weight336.76 g/mol
Exact Mass336.00
IUPAC Name3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C14H9ClN2O4S/c15-9-3-1-2-8(6-9)13(18)16-10-4-5-12-11(7-10)14(19)17-22(12,20)21/h1-7H,(H,16,18)(H,17,19)
InChIKeyWJSNUMIOITZHKE-UHFFFAOYSA-N
XLogP2.02
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide?
The IUPAC name of 3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide (CID 155547551) is 3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide.
What is the SMILES notation for 3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide?
The canonical SMILES for 3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide is O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide?
The InChIKey is WJSNUMIOITZHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4S/c15-9-3-1-2-8(6-9)13(18)16-10-4-5-12-11(7-10)14(19)17-22(12,20)21/h1-7H,(H,16,18)(H,17,19).
What are the key properties of 3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide?
3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide has a molecular weight of 336.76 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1,3-trioxo-1,2-benzothiazol-5-yl)benzamide is sourced from PubChem (CID 155547551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).