2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid

C30H30N2O3S — CID 21193681

IUPAC2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid
SMILESCCC(Oc1cccc2c1CCc1sc(NCCC(c3ccccc3)c3ccccc3)nc1-2)C(=O)O
InChIInChI=1S/C30H30N2O3S/c1-2-25(29(33)34)35-26-15-9-14-24-23(26)16-17-27-28(24)32-30(36-27)31-19-18-22(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,22,25H,2,16-19H2,1H3,(H,31,32)(H,33,34)
InChIKeyPFXQLYKRIRQOGD-UHFFFAOYSA-N
MW498.65 g/mol
LogP6.78
Rot. Bonds10

About 2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid

2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid (PubChem CID 21193681) has the molecular formula C30H30N2O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid
PubChem CID21193681
Molecular FormulaC30H30N2O3S
Molecular Weight498.65 g/mol
Exact Mass498.20
IUPAC Name2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid
SMILESCCC(Oc1cccc2c1CCc1sc(NCCC(c3ccccc3)c3ccccc3)nc1-2)C(=O)O
InChIInChI=1S/C30H30N2O3S/c1-2-25(29(33)34)35-26-15-9-14-24-23(26)16-17-27-28(24)32-30(36-27)31-19-18-22(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,22,25H,2,16-19H2,1H3,(H,31,32)(H,33,34)
InChIKeyPFXQLYKRIRQOGD-UHFFFAOYSA-N
XLogP6.78
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid with MolForge

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Related Compounds

2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid
CID 21193647
2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18471097
2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18471012
2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18470968
2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 18471090
2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 70117876
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-(2-bromophenoxy)butanoic acid
CID 18786119
2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid
CID 82190179
3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 91420868
N-benzhydryl-2-naphthalen-1-yloxybutanamide
CID 46763227
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid
CID 22307126

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid?
The IUPAC name of 2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid (CID 21193681) is 2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid.
What is the SMILES notation for 2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid?
The canonical SMILES for 2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid is CCC(Oc1cccc2c1CCc1sc(NCCC(c3ccccc3)c3ccccc3)nc1-2)C(=O)O.
What is the InChIKey of 2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid?
The InChIKey is PFXQLYKRIRQOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3S/c1-2-25(29(33)34)35-26-15-9-14-24-23(26)16-17-27-28(24)32-30(36-27)31-19-18-22(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,22,25H,2,16-19H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid?
2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid has a molecular weight of 498.65 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid is sourced from PubChem (CID 21193681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).