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

C27H29NO6S — CID 10028744

IUPAC2-[(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
SMILESCOc1cc(-c2nc3c(s2)OCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C27H29NO6S/c1-31-24-15-19(26-28-22-4-2-11-34-27(22)35-26)7-10-23(24)33-13-3-12-32-20-8-9-21-17(14-20)5-6-18(21)16-25(29)30/h7-10,14-15,18H,2-6,11-13,16H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyQXNIOURNWMZTAO-SFHVURJKSA-N
MW495.60 g/mol
LogP5.50
Rot. Bonds10

About 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

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 (PubChem CID 10028744) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID10028744
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name2-[(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
SMILESCOc1cc(-c2nc3c(s2)OCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C27H29NO6S/c1-31-24-15-19(26-28-22-4-2-11-34-27(22)35-26)7-10-23(24)33-13-3-12-32-20-8-9-21-17(14-20)5-6-18(21)16-25(29)30/h7-10,14-15,18H,2-6,11-13,16H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyQXNIOURNWMZTAO-SFHVURJKSA-N
XLogP5.50
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nc3c(s2)OCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.
What is the InChIKey of 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?
The InChIKey is QXNIOURNWMZTAO-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-31-24-15-19(26-28-22-4-2-11-34-27(22)35-26)7-10-23(24)33-13-3-12-32-20-8-9-21-17(14-20)5-6-18(21)16-25(29)30/h7-10,14-15,18H,2-6,11-13,16H2,1H3,(H,29,30)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 495.60 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10028744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).