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

C30H37NO4S — CID 11755968

IUPAC2-[(1S)-5-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(-c2nc(C(C)(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C30H37NO4S/c1-5-7-22-16-23(29-31-27(19-36-29)30(2,3)4)10-13-26(22)35-15-6-14-34-24-11-12-25-20(17-24)8-9-21(25)18-28(32)33/h10-13,16-17,19,21H,5-9,14-15,18H2,1-4H3,(H,32,33)/t21-/m0/s1
InChIKeyZTQUDSFSSMPWPD-NRFANRHFSA-N
MW507.70 g/mol
LogP7.41
Rot. Bonds11

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

2-[(1S)-5-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 11755968) has the molecular formula C30H37NO4S and a molecular weight of 507.70 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID11755968
Molecular FormulaC30H37NO4S
Molecular Weight507.70 g/mol
Exact Mass507.24
IUPAC Name2-[(1S)-5-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(-c2nc(C(C)(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C30H37NO4S/c1-5-7-22-16-23(29-31-27(19-36-29)30(2,3)4)10-13-26(22)35-15-6-14-34-24-11-12-25-20(17-24)8-9-21(25)18-28(32)33/h10-13,16-17,19,21H,5-9,14-15,18H2,1-4H3,(H,32,33)/t21-/m0/s1
InChIKeyZTQUDSFSSMPWPD-NRFANRHFSA-N
XLogP7.41
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 57.41
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-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 11755968) is 2-[(1S)-5-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCc1cc(-c2nc(C(C)(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is ZTQUDSFSSMPWPD-NRFANRHFSA-N. The full InChI is InChI=1S/C30H37NO4S/c1-5-7-22-16-23(29-31-27(19-36-29)30(2,3)4)10-13-26(22)35-15-6-14-34-24-11-12-25-20(17-24)8-9-21(25)18-28(32)33/h10-13,16-17,19,21H,5-9,14-15,18H2,1-4H3,(H,32,33)/t21-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 507.70 g/mol, XLogP of 7.41, 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-[4-(4-tert-butyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 11755968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).