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

C20H20N2O3S — CID 119351780

IUPAC2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)CCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C20H20N2O3S/c23-18(21-15-7-5-6-14(12-15)13-20(24)25)10-3-4-11-19-22-16-8-1-2-9-17(16)26-19/h1-2,5-9,12H,3-4,10-11,13H2,(H,21,23)(H,24,25)
InChIKeyZDYOLIOIZYXINM-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.27
Rot. Bonds8

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

2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid (PubChem CID 119351780) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
PubChem CID119351780
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)CCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C20H20N2O3S/c23-18(21-15-7-5-6-14(12-15)13-20(24)25)10-3-4-11-19-22-16-8-1-2-9-17(16)26-19/h1-2,5-9,12H,3-4,10-11,13H2,(H,21,23)(H,24,25)
InChIKeyZDYOLIOIZYXINM-UHFFFAOYSA-N
XLogP4.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.27
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

4-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)phenyl]butanamide
CID 32638446
N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55901194
4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide
CID 55782553
N-(2-anilino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55958284
5-(1,3-benzothiazol-2-yl)-N-(3,5-difluorophenyl)pentanamide
CID 24530018
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 55859277
4-(1,3-benzothiazol-2-yl)-N-pyridin-3-ylbutanamide
CID 51162107
N-(3-amino-4-methoxyphenyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119418973
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid (CID 119351780) is 2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid is O=C(O)Cc1cccc(NC(=O)CCCCc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid?
The InChIKey is ZDYOLIOIZYXINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-18(21-15-7-5-6-14(12-15)13-20(24)25)10-3-4-11-19-22-16-8-1-2-9-17(16)26-19/h1-2,5-9,12H,3-4,10-11,13H2,(H,21,23)(H,24,25).
What are the key properties of 2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid?
2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid has a molecular weight of 368.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid is sourced from PubChem (CID 119351780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).