4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid

C14H18N2O3S — CID 82193020

IUPAC4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid
SMILESCC(C)Oc1ccc2nc(NCCCC(=O)O)sc2c1
InChIInChI=1S/C14H18N2O3S/c1-9(2)19-10-5-6-11-12(8-10)20-14(16-11)15-7-3-4-13(17)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySSSMVANPRQCUIX-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.36
Rot. Bonds7

About 4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid

4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid (PubChem CID 82193020) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid
PubChem CID82193020
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid
SMILESCC(C)Oc1ccc2nc(NCCCC(=O)O)sc2c1
InChIInChI=1S/C14H18N2O3S/c1-9(2)19-10-5-6-11-12(8-10)20-14(16-11)15-7-3-4-13(17)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySSSMVANPRQCUIX-UHFFFAOYSA-N
XLogP3.36
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-propoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193021
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82192999
4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193008
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 79518052
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049325
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 79512590
6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79518809
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
CID 79526160
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049323
6-propan-2-yloxy-1,3-benzothiazole-2-carboxamide
CID 119085444

Frequently Asked Questions

What is the IUPAC name of 4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid?
The IUPAC name of 4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid (CID 82193020) is 4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid is CC(C)Oc1ccc2nc(NCCCC(=O)O)sc2c1.
What is the InChIKey of 4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid?
The InChIKey is SSSMVANPRQCUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9(2)19-10-5-6-11-12(8-10)20-14(16-11)15-7-3-4-13(17)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid?
4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid has a molecular weight of 294.38 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 82193020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).