2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid

C22H25N3O4S — CID 66491308

IUPAC2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid
SMILESCOCCCNC(CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C(=O)O
InChIInChI=1S/C22H25N3O4S/c1-14-4-9-17-19(12-14)30-21(25-17)15-5-7-16(8-6-15)24-20(26)13-18(22(27)28)23-10-3-11-29-2/h4-9,12,18,23H,3,10-11,13H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyIRBROGPIVUGKNH-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.68
Rot. Bonds10

About 2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid

2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid (PubChem CID 66491308) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid
PubChem CID66491308
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid
SMILESCOCCCNC(CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C(=O)O
InChIInChI=1S/C22H25N3O4S/c1-14-4-9-17-19(12-14)30-21(25-17)15-5-7-16(8-6-15)24-20(26)13-18(22(27)28)23-10-3-11-29-2/h4-9,12,18,23H,3,10-11,13H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyIRBROGPIVUGKNH-UHFFFAOYSA-N
XLogP3.68
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid
CID 66491304
1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 19687145
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
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108893640
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881442
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
(2R)-2-(3-methoxypropylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7422315
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4553833
4-acetamido-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 35626405

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid?
The IUPAC name of 2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid (CID 66491308) is 2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid is COCCCNC(CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C(=O)O.
What is the InChIKey of 2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid?
The InChIKey is IRBROGPIVUGKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14-4-9-17-19(12-14)30-21(25-17)15-5-7-16(8-6-15)24-20(26)13-18(22(27)28)23-10-3-11-29-2/h4-9,12,18,23H,3,10-11,13H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid?
2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid has a molecular weight of 427.53 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 66491308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).