(2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide

C19H17N3O3S — CID 100742903

IUPAC(2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1nc2c(s1)C(=O)CCC2)n1ccc2ccccc2c1=O
InChIInChI=1S/C19H17N3O3S/c1-11(22-10-9-12-5-2-3-6-13(12)18(22)25)17(24)21-19-20-14-7-4-8-15(23)16(14)26-19/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,20,21,24)/t11-/m1/s1
InChIKeyPOEXOPDCAOQUHS-LLVKDONJSA-N
MW367.43 g/mol
LogP3.18
Rot. Bonds3

About (2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide

(2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide (PubChem CID 100742903) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide
PubChem CID100742903
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name(2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1nc2c(s1)C(=O)CCC2)n1ccc2ccccc2c1=O
InChIInChI=1S/C19H17N3O3S/c1-11(22-10-9-12-5-2-3-6-13(12)18(22)25)17(24)21-19-20-14-7-4-8-15(23)16(14)26-19/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,20,21,24)/t11-/m1/s1
InChIKeyPOEXOPDCAOQUHS-LLVKDONJSA-N
XLogP3.18
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide?
The IUPAC name of (2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide (CID 100742903) is (2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide.
What is the SMILES notation for (2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide?
The canonical SMILES for (2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide is C[C@H](C(=O)Nc1nc2c(s1)C(=O)CCC2)n1ccc2ccccc2c1=O.
What is the InChIKey of (2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide?
The InChIKey is POEXOPDCAOQUHS-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-11(22-10-9-12-5-2-3-6-13(12)18(22)25)17(24)21-19-20-14-7-4-8-15(23)16(14)26-19/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,20,21,24)/t11-/m1/s1.
What are the key properties of (2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide?
(2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide has a molecular weight of 367.43 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide is sourced from PubChem (CID 100742903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).