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

C10H13N3O2S — CID 134822012

IUPAC(2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide
SMILESC[C@@H](N)C(=O)Nc1nc2c(s1)CCCC2=O
InChIInChI=1S/C10H13N3O2S/c1-5(11)9(15)13-10-12-8-6(14)3-2-4-7(8)16-10/h5H,2-4,11H2,1H3,(H,12,13,15)/t5-/m1/s1
InChIKeyIOUBCOWUBQDGKF-RXMQYKEDSA-N
MW239.30 g/mol
LogP0.95
Rot. Bonds2

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

(2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide (PubChem CID 134822012) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is (2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide
PubChem CID134822012
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name(2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide
SMILESC[C@@H](N)C(=O)Nc1nc2c(s1)CCCC2=O
InChIInChI=1S/C10H13N3O2S/c1-5(11)9(15)13-10-12-8-6(14)3-2-4-7(8)16-10/h5H,2-4,11H2,1H3,(H,12,13,15)/t5-/m1/s1
InChIKeyIOUBCOWUBQDGKF-RXMQYKEDSA-N
XLogP0.95
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide (CID 134822012) is (2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide is C[C@@H](N)C(=O)Nc1nc2c(s1)CCCC2=O.
What is the InChIKey of (2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is IOUBCOWUBQDGKF-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-5(11)9(15)13-10-12-8-6(14)3-2-4-7(8)16-10/h5H,2-4,11H2,1H3,(H,12,13,15)/t5-/m1/s1.
What are the key properties of (2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide?
(2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 239.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 134822012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).