2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid

C18H17N3O3S — CID 131973516

IUPAC2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid
SMILESNC(CCC(=O)Nc1ccccc1-c1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C18H17N3O3S/c19-12(18(23)24)9-10-16(22)20-13-6-2-1-5-11(13)17-21-14-7-3-4-8-15(14)25-17/h1-8,12H,9-10,19H2,(H,20,22)(H,23,24)
InChIKeyUIBUUHBDTFWLBI-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.09
Rot. Bonds6

About 2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid

2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid (PubChem CID 131973516) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid
PubChem CID131973516
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid
SMILESNC(CCC(=O)Nc1ccccc1-c1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C18H17N3O3S/c19-12(18(23)24)9-10-16(22)20-13-6-2-1-5-11(13)17-21-14-7-3-4-8-15(14)25-17/h1-8,12H,9-10,19H2,(H,20,22)(H,23,24)
InChIKeyUIBUUHBDTFWLBI-UHFFFAOYSA-N
XLogP3.09
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 55757331
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)propanamide
CID 9361546
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137299581
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]butanamide
CID 918649
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 9117027
2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 123251133
N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 55368191
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16599570
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 953197
(2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine
CID 86760076

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid (CID 131973516) is 2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid is NC(CCC(=O)Nc1ccccc1-c1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid?
The InChIKey is UIBUUHBDTFWLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c19-12(18(23)24)9-10-16(22)20-13-6-2-1-5-11(13)17-21-14-7-3-4-8-15(14)25-17/h1-8,12H,9-10,19H2,(H,20,22)(H,23,24).
What are the key properties of 2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid?
2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 131973516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).