3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid

C15H18N2O3S — CID 119177074

IUPAC3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C15H18N2O3S/c18-13(16-10-9-15(19)20)7-3-4-8-14-17-11-5-1-2-6-12(11)21-14/h1-2,5-6H,3-4,7-10H2,(H,16,18)(H,19,20)
InChIKeyPETJIQMQOLYERJ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.60
Rot. Bonds8

About 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid

3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid (PubChem CID 119177074) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
PubChem CID119177074
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C15H18N2O3S/c18-13(16-10-9-15(19)20)7-3-4-8-14-17-11-5-1-2-6-12(11)21-14/h1-2,5-6H,3-4,7-10H2,(H,16,18)(H,19,20)
InChIKeyPETJIQMQOLYERJ-UHFFFAOYSA-N
XLogP2.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 56541420
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate
CID 51256553
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007
N-(2-anilino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55958284
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 30249316
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
5-(1,3-benzothiazol-2-yl)-N-(2-hydroxypropyl)pentanamide
CID 78822892

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid?
The IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid (CID 119177074) is 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid.
What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid?
The canonical SMILES for 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid is O=C(O)CCNC(=O)CCCCc1nc2ccccc2s1.
What is the InChIKey of 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid?
The InChIKey is PETJIQMQOLYERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c18-13(16-10-9-15(19)20)7-3-4-8-14-17-11-5-1-2-6-12(11)21-14/h1-2,5-6H,3-4,7-10H2,(H,16,18)(H,19,20).
What are the key properties of 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid?
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 119177074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).