(2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride

C17H21ClN4OS — CID 20760355

IUPAC(2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride
SMILESC[C@H](N)C(N)=O.Cc1cc(-c2nc3ccccc3s2)ccc1N.Cl
InChIInChI=1S/C14H12N2S.C3H8N2O.ClH/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14;1-2(4)3(5)6;/h2-8H,15H2,1H3;2H,4H2,1H3,(H2,5,6);1H/t;2-;/m.0./s1
InChIKeyLYDSNBZLHZGHHK-TYOUJGAFSA-N
MW364.90 g/mol
LogP3.09
Rot. Bonds2

About (2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride

(2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride (PubChem CID 20760355) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is (2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride.

Molecular Properties

Compound Name(2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride
PubChem CID20760355
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name(2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride
SMILESC[C@H](N)C(N)=O.Cc1cc(-c2nc3ccccc3s2)ccc1N.Cl
InChIInChI=1S/C14H12N2S.C3H8N2O.ClH/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14;1-2(4)3(5)6;/h2-8H,15H2,1H3;2H,4H2,1H3,(H2,5,6);1H/t;2-;/m.0./s1
InChIKeyLYDSNBZLHZGHHK-TYOUJGAFSA-N
XLogP3.09
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
CID 139660511
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chlorobenzamide
CID 46785977
4-(6-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 45361803
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propan-2-yloxybenzamide
CID 2224805
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 46381130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride?
The IUPAC name of (2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride (CID 20760355) is (2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride.
What is the SMILES notation for (2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride?
The canonical SMILES for (2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride is C[C@H](N)C(N)=O.Cc1cc(-c2nc3ccccc3s2)ccc1N.Cl.
What is the InChIKey of (2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride?
The InChIKey is LYDSNBZLHZGHHK-TYOUJGAFSA-N. The full InChI is InChI=1S/C14H12N2S.C3H8N2O.ClH/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14;1-2(4)3(5)6;/h2-8H,15H2,1H3;2H,4H2,1H3,(H2,5,6);1H/t;2-;/m.0./s1.
What are the key properties of (2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride?
(2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride has a molecular weight of 364.90 g/mol, XLogP of 3.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride is sourced from PubChem (CID 20760355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).