(2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide

C14H13N3OS — CID 23646359

IUPAC(2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
SMILESC[C@H](N)C(=O)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C14H13N3OS/c1-8(15)13(18)17-14-16-12-10-5-3-2-4-9(10)6-7-11(12)19-14/h2-8H,15H2,1H3,(H,16,17,18)/t8-/m0/s1
InChIKeyPOCGMBFIWVYGJC-QMMMGPOBSA-N
MW271.35 g/mol
LogP2.74
Rot. Bonds2

About (2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide

(2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide (PubChem CID 23646359) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is (2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
PubChem CID23646359
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name(2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
SMILESC[C@H](N)C(=O)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C14H13N3OS/c1-8(15)13(18)17-14-16-12-10-5-3-2-4-9(10)6-7-11(12)19-14/h2-8H,15H2,1H3,(H,16,17,18)/t8-/m0/s1
InChIKeyPOCGMBFIWVYGJC-QMMMGPOBSA-N
XLogP2.74
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide (CID 23646359) is (2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide is C[C@H](N)C(=O)Nc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of (2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide?
The InChIKey is POCGMBFIWVYGJC-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-8(15)13(18)17-14-16-12-10-5-3-2-4-9(10)6-7-11(12)19-14/h2-8H,15H2,1H3,(H,16,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide?
(2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide has a molecular weight of 271.35 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide is sourced from PubChem (CID 23646359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).