2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid

C15H15NO4S — CID 21193647

IUPAC2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid
SMILESCCC(Oc1cccc2c1CCc1sc(=O)[nH]c1-2)C(=O)O
InChIInChI=1S/C15H15NO4S/c1-2-10(14(17)18)20-11-5-3-4-9-8(11)6-7-12-13(9)16-15(19)21-12/h3-5,10H,2,6-7H2,1H3,(H,16,19)(H,17,18)
InChIKeyPGJAHFOLNJXHBX-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.44
Rot. Bonds4

About 2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid

2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid (PubChem CID 21193647) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid
PubChem CID21193647
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid
SMILESCCC(Oc1cccc2c1CCc1sc(=O)[nH]c1-2)C(=O)O
InChIInChI=1S/C15H15NO4S/c1-2-10(14(17)18)20-11-5-3-4-9-8(11)6-7-12-13(9)16-15(19)21-12/h3-5,10H,2,6-7H2,1H3,(H,16,19)(H,17,18)
InChIKeyPGJAHFOLNJXHBX-UHFFFAOYSA-N
XLogP2.44
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid with MolForge

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Related Compounds

2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid
CID 21193681
2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate
CID 70271001
2-ethyl-4-[(1-oxo-2,3-dihydroinden-4-yl)oxy]butanoic acid
CID 70244273
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-(2-bromophenoxy)butanoic acid
CID 18786119
2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid
CID 102060211
2-(1,3-benzodioxol-4-yloxy)butanoic acid
CID 151190632
2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43829045
2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid
CID 82190179
ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate
CID 83040061
2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid
CID 78996826
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 114319661

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid?
The IUPAC name of 2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid (CID 21193647) is 2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid.
What is the SMILES notation for 2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid?
The canonical SMILES for 2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid is CCC(Oc1cccc2c1CCc1sc(=O)[nH]c1-2)C(=O)O.
What is the InChIKey of 2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid?
The InChIKey is PGJAHFOLNJXHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-2-10(14(17)18)20-11-5-3-4-9-8(11)6-7-12-13(9)16-15(19)21-12/h3-5,10H,2,6-7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid?
2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid is sourced from PubChem (CID 21193647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).