2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid

C32H27ClN2O7S2 — CID 19611581

IUPAC2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
SMILESO=C(NC(Oc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O)c1cccc(OCc2nc3ccccc3s2)c1
InChIInChI=1S/C32H27ClN2O7S2/c33-23-12-16-26(17-13-23)44(39,40)18-4-5-21-10-14-24(15-11-21)42-31(32(37)38)35-30(36)22-6-3-7-25(19-22)41-20-29-34-27-8-1-2-9-28(27)43-29/h1-3,6-17,19,31H,4-5,18,20H2,(H,35,36)(H,37,38)
InChIKeyCSMMUTLCDOULGU-UHFFFAOYSA-N
MW651.16 g/mol
LogP6.15
Rot. Bonds13

About 2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid

2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid (PubChem CID 19611581) has the molecular formula C32H27ClN2O7S2 and a molecular weight of 651.16 g/mol. Its IUPAC name is 2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
PubChem CID19611581
Molecular FormulaC32H27ClN2O7S2
Molecular Weight651.16 g/mol
Exact Mass650.09
IUPAC Name2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
SMILESO=C(NC(Oc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O)c1cccc(OCc2nc3ccccc3s2)c1
InChIInChI=1S/C32H27ClN2O7S2/c33-23-12-16-26(17-13-23)44(39,40)18-4-5-21-10-14-24(15-11-21)42-31(32(37)38)35-30(36)22-6-3-7-25(19-22)41-20-29-34-27-8-1-2-9-28(27)43-29/h1-3,6-17,19,31H,4-5,18,20H2,(H,35,36)(H,37,38)
InChIKeyCSMMUTLCDOULGU-UHFFFAOYSA-N
XLogP6.15
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.16
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline
CID 19801854
2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 67596615
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate
CID 70102701
2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 70102621
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid
CID 19611378
ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]propanoate
CID 19611356
1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
CID 7240035
2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
CID 19611396
N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methoxy]benzamide
CID 19611335
N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylmethoxybenzamide
CID 4505668
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-phenylethoxy)benzamide
CID 54783416

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?
The IUPAC name of 2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid (CID 19611581) is 2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?
The canonical SMILES for 2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid is O=C(NC(Oc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O)c1cccc(OCc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?
The InChIKey is CSMMUTLCDOULGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O7S2/c33-23-12-16-26(17-13-23)44(39,40)18-4-5-21-10-14-24(15-11-21)42-31(32(37)38)35-30(36)22-6-3-7-25(19-22)41-20-29-34-27-8-1-2-9-28(27)43-29/h1-3,6-17,19,31H,4-5,18,20H2,(H,35,36)(H,37,38).
What are the key properties of 2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?
2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid has a molecular weight of 651.16 g/mol, XLogP of 6.15, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid is sourced from PubChem (CID 19611581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).