2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C30H35NO4S — CID 10458842

IUPAC2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C30H35NO4S/c1-2-6-22-17-23(30-31-26-7-3-4-8-28(26)36-30)11-14-27(22)35-16-5-15-34-24-12-13-25-20(18-24)9-10-21(25)19-29(32)33/h11-14,17-18,21H,2-10,15-16,19H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeyIAFVOFFJCUHEHP-NRFANRHFSA-N
MW505.68 g/mol
LogP6.99
Rot. Bonds11

About 2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10458842) has the molecular formula C30H35NO4S and a molecular weight of 505.68 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID10458842
Molecular FormulaC30H35NO4S
Molecular Weight505.68 g/mol
Exact Mass505.23
IUPAC Name2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C30H35NO4S/c1-2-6-22-17-23(30-31-26-7-3-4-8-28(26)36-30)11-14-27(22)35-16-5-15-34-24-12-13-25-20(18-24)9-10-21(25)19-29(32)33/h11-14,17-18,21H,2-10,15-16,19H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeyIAFVOFFJCUHEHP-NRFANRHFSA-N
XLogP6.99
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10458842) is 2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is IAFVOFFJCUHEHP-NRFANRHFSA-N. The full InChI is InChI=1S/C30H35NO4S/c1-2-6-22-17-23(30-31-26-7-3-4-8-28(26)36-30)11-14-27(22)35-16-5-15-34-24-12-13-25-20(18-24)9-10-21(25)19-29(32)33/h11-14,17-18,21H,2-10,15-16,19H2,1H3,(H,32,33)/t21-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 505.68 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10458842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).