7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid

C24H28FNO3S2 — CID 71173178

IUPAC7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid
SMILESO=C(O)CCCCCCSc1nc(CCOc2ccc(C3=CC=C(F)CC3)cc2)cs1
InChIInChI=1S/C24H28FNO3S2/c25-20-10-6-18(7-11-20)19-8-12-22(13-9-19)29-15-14-21-17-31-24(26-21)30-16-4-2-1-3-5-23(27)28/h6,8-10,12-13,17H,1-5,7,11,14-16H2,(H,27,28)
InChIKeyGECBRVMGRSDXDS-UHFFFAOYSA-N
MW461.62 g/mol
LogP6.92
Rot. Bonds13

About 7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid

7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid (PubChem CID 71173178) has the molecular formula C24H28FNO3S2 and a molecular weight of 461.62 g/mol. Its IUPAC name is 7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid.

Molecular Properties

Compound Name7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid
PubChem CID71173178
Molecular FormulaC24H28FNO3S2
Molecular Weight461.62 g/mol
Exact Mass461.15
IUPAC Name7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid
SMILESO=C(O)CCCCCCSc1nc(CCOc2ccc(C3=CC=C(F)CC3)cc2)cs1
InChIInChI=1S/C24H28FNO3S2/c25-20-10-6-18(7-11-20)19-8-12-22(13-9-19)29-15-14-21-17-31-24(26-21)30-16-4-2-1-3-5-23(27)28/h6,8-10,12-13,17H,1-5,7,11,14-16H2,(H,27,28)
InChIKeyGECBRVMGRSDXDS-UHFFFAOYSA-N
XLogP6.92
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.62
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic 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 7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid?
The IUPAC name of 7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid (CID 71173178) is 7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid.
What is the SMILES notation for 7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid?
The canonical SMILES for 7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid is O=C(O)CCCCCCSc1nc(CCOc2ccc(C3=CC=C(F)CC3)cc2)cs1.
What is the InChIKey of 7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid?
The InChIKey is GECBRVMGRSDXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3S2/c25-20-10-6-18(7-11-20)19-8-12-22(13-9-19)29-15-14-21-17-31-24(26-21)30-16-4-2-1-3-5-23(27)28/h6,8-10,12-13,17H,1-5,7,11,14-16H2,(H,27,28).
What are the key properties of 7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid?
7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid has a molecular weight of 461.62 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]heptanoic acid is sourced from PubChem (CID 71173178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).