2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid

C27H28N2O5S — CID 67241192

IUPAC2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid
SMILESCOc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C27H28N2O5S/c1-32-24-13-17(27-29-22-5-2-3-6-25(22)35-27)7-10-23(24)34-12-4-11-33-19-8-9-21-20(15-19)18(16-28-21)14-26(30)31/h7-10,13,15-16,28H,2-6,11-12,14H2,1H3,(H,30,31)
InChIKeyBGFMNVXOYMVNBF-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.65
Rot. Bonds10

About 2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid

2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid (PubChem CID 67241192) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid
PubChem CID67241192
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid
SMILESCOc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C27H28N2O5S/c1-32-24-13-17(27-29-22-5-2-3-6-25(22)35-27)7-10-23(24)34-12-4-11-33-19-8-9-21-20(15-19)18(16-28-21)14-26(30)31/h7-10,13,15-16,28H,2-6,11-12,14H2,1H3,(H,30,31)
InChIKeyBGFMNVXOYMVNBF-UHFFFAOYSA-N
XLogP5.65
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid
CID 67242356
2-[(1S)-5-[3-[4-(6,7-dihydro-5H-pyrano[3,2-d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10028744
2-[5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-1H-indol-2-yl]acetic acid
CID 67244540
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
(2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
CID 39043996
2-[(1S)-5-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10005763
4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3408035
2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20990950
2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid
CID 11328615
methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate
CID 80556455
2-[5-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 142424412
2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
CID 42655368

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid (CID 67241192) is 2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid is COc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2[nH]cc(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is BGFMNVXOYMVNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-32-24-13-17(27-29-22-5-2-3-6-25(22)35-27)7-10-23(24)34-12-4-11-33-19-8-9-21-20(15-19)18(16-28-21)14-26(30)31/h7-10,13,15-16,28H,2-6,11-12,14H2,1H3,(H,30,31).
What are the key properties of 2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 492.60 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 67241192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).