(2-benzamido-1,3-benzothiazol-6-yl) benzoate

C21H14N2O3S — CID 86658020

IUPAC(2-benzamido-1,3-benzothiazol-6-yl) benzoate
SMILESO=C(Nc1nc2ccc(OC(=O)c3ccccc3)cc2s1)c1ccccc1
InChIInChI=1S/C21H14N2O3S/c24-19(14-7-3-1-4-8-14)23-21-22-17-12-11-16(13-18(17)27-21)26-20(25)15-9-5-2-6-10-15/h1-13H,(H,22,23,24)
InChIKeyUSACNPYXONQHJH-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.77
Rot. Bonds4

About (2-benzamido-1,3-benzothiazol-6-yl) benzoate

(2-benzamido-1,3-benzothiazol-6-yl) benzoate (PubChem CID 86658020) has the molecular formula C21H14N2O3S and a molecular weight of 374.42 g/mol. Its IUPAC name is (2-benzamido-1,3-benzothiazol-6-yl) benzoate.

Molecular Properties

Compound Name(2-benzamido-1,3-benzothiazol-6-yl) benzoate
PubChem CID86658020
Molecular FormulaC21H14N2O3S
Molecular Weight374.42 g/mol
Exact Mass374.07
IUPAC Name(2-benzamido-1,3-benzothiazol-6-yl) benzoate
SMILESO=C(Nc1nc2ccc(OC(=O)c3ccccc3)cc2s1)c1ccccc1
InChIInChI=1S/C21H14N2O3S/c24-19(14-7-3-1-4-8-14)23-21-22-17-12-11-16(13-18(17)27-21)26-20(25)15-9-5-2-6-10-15/h1-13H,(H,22,23,24)
InChIKeyUSACNPYXONQHJH-UHFFFAOYSA-N
XLogP4.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 2090733
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
4-acetamido-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 8749066
2-benzamido-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 35871469
4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 110876919
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
N-(5,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 142741981
N-(6-cyano-1,3-benzothiazol-2-yl)benzamide
CID 25259294

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-1,3-benzothiazol-6-yl) benzoate?
The IUPAC name of (2-benzamido-1,3-benzothiazol-6-yl) benzoate (CID 86658020) is (2-benzamido-1,3-benzothiazol-6-yl) benzoate.
What is the SMILES notation for (2-benzamido-1,3-benzothiazol-6-yl) benzoate?
The canonical SMILES for (2-benzamido-1,3-benzothiazol-6-yl) benzoate is O=C(Nc1nc2ccc(OC(=O)c3ccccc3)cc2s1)c1ccccc1.
What is the InChIKey of (2-benzamido-1,3-benzothiazol-6-yl) benzoate?
The InChIKey is USACNPYXONQHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3S/c24-19(14-7-3-1-4-8-14)23-21-22-17-12-11-16(13-18(17)27-21)26-20(25)15-9-5-2-6-10-15/h1-13H,(H,22,23,24).
What are the key properties of (2-benzamido-1,3-benzothiazol-6-yl) benzoate?
(2-benzamido-1,3-benzothiazol-6-yl) benzoate has a molecular weight of 374.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-1,3-benzothiazol-6-yl) benzoate is sourced from PubChem (CID 86658020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).