4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid

C21H23N3O3S — CID 66491304

IUPAC4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C(=O)O
InChIInChI=1S/C21H23N3O3S/c1-3-10-22-17(21(26)27)12-19(25)23-15-7-5-14(6-8-15)20-24-16-9-4-13(2)11-18(16)28-20/h4-9,11,17,22H,3,10,12H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyMCYUUQZLZGZILB-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.05
Rot. Bonds8

About 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid

4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid (PubChem CID 66491304) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid
PubChem CID66491304
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C(=O)O
InChIInChI=1S/C21H23N3O3S/c1-3-10-22-17(21(26)27)12-19(25)23-15-7-5-14(6-8-15)20-24-16-9-4-13(2)11-18(16)28-20/h4-9,11,17,22H,3,10,12H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyMCYUUQZLZGZILB-UHFFFAOYSA-N
XLogP4.05
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid
CID 66491308
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
(3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide
CID 9320052
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4553833
4-(butanoylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2952764
4-acetamido-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 35626405
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110620089
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 1314949

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid?
The IUPAC name of 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid (CID 66491304) is 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid?
The canonical SMILES for 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid is CCCNC(CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C(=O)O.
What is the InChIKey of 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid?
The InChIKey is MCYUUQZLZGZILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-10-22-17(21(26)27)12-19(25)23-15-7-5-14(6-8-15)20-24-16-9-4-13(2)11-18(16)28-20/h4-9,11,17,22H,3,10,12H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid?
4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid has a molecular weight of 397.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid is sourced from PubChem (CID 66491304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).