(2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C19H16N4O4S — CID 155555509

IUPAC(2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)[C@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C19H16N4O4S/c24-17(15-7-4-10-22(15)18(25)12-5-2-1-3-6-12)21-19-20-14-9-8-13(23(26)27)11-16(14)28-19/h1-3,5-6,8-9,11,15H,4,7,10H2,(H,20,21,24)/t15-/m1/s1
InChIKeyVVMYVMAGSDYUBL-OAHLLOKOSA-N
MW396.43 g/mol
LogP3.45
Rot. Bonds4

About (2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

(2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 155555509) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is (2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID155555509
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name(2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)[C@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C19H16N4O4S/c24-17(15-7-4-10-22(15)18(25)12-5-2-1-3-6-12)21-19-20-14-9-8-13(23(26)27)11-16(14)28-19/h1-3,5-6,8-9,11,15H,4,7,10H2,(H,20,21,24)/t15-/m1/s1
InChIKeyVVMYVMAGSDYUBL-OAHLLOKOSA-N
XLogP3.45
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 155555509) is (2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)[C@H]1CCCN1C(=O)c1ccccc1.
What is the InChIKey of (2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is VVMYVMAGSDYUBL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16N4O4S/c24-17(15-7-4-10-22(15)18(25)12-5-2-1-3-6-12)21-19-20-14-9-8-13(23(26)27)11-16(14)28-19/h1-3,5-6,8-9,11,15H,4,7,10H2,(H,20,21,24)/t15-/m1/s1.
What are the key properties of (2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
(2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzoyl-N-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155555509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).