2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C25H27NO4S — CID 10003213

IUPAC2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C
InChIInChI=1S/C25H27NO4S/c1-16-17(2)31-25(26-16)18-6-8-21(9-7-18)29-12-3-13-30-22-10-11-23-19(14-22)4-5-20(23)15-24(27)28/h6-11,14,20H,3-5,12-13,15H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyKZAIHPRSXFXXNU-FQEVSTJZSA-N
MW437.56 g/mol
LogP5.78
Rot. Bonds9

About 2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10003213) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID10003213
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C
InChIInChI=1S/C25H27NO4S/c1-16-17(2)31-25(26-16)18-6-8-21(9-7-18)29-12-3-13-30-22-10-11-23-19(14-22)4-5-20(23)15-24(27)28/h6-11,14,20H,3-5,12-13,15H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyKZAIHPRSXFXXNU-FQEVSTJZSA-N
XLogP5.78
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10003213) is 2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C.
What is the InChIKey of 2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is KZAIHPRSXFXXNU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-16-17(2)31-25(26-16)18-6-8-21(9-7-18)29-12-3-13-30-22-10-11-23-19(14-22)4-5-20(23)15-24(27)28/h6-11,14,20H,3-5,12-13,15H2,1-2H3,(H,27,28)/t20-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 437.56 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10003213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).