2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid

C27H23F3N2O3S — CID 162580170

About 2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid

2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (PubChem CID 162580170) has the molecular formula C27H23F3N2O3S and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
• PubChem CID: 162580170
• Molecular Formula: C27H23F3N2O3S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.14
• IUPAC Name: 2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
• SMILES: C=CC[C@@H](C=C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1
• InChI: InChI=1S/C27H23F3N2O3S/c1-3-5-17(4-2)25-23(36-26(31-25)18-6-8-20(9-7-18)27(28,29)30)16-35-21-10-11-22-19(14-21)12-13-32(22)15-24(33)34/h3-4,6-14,17H,1-2,5,15-16H2,(H,33,34)/t17-/m1/s1
• InChIKey: MDMXBYVGORJSRV-QGZVFWFLSA-N
• XLogP: 7.29
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?

The IUPAC name of 2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (CID 162580170) is 2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?

The canonical SMILES for 2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is C=CC[C@@H](C=C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.

What is the InChIKey of 2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?

The InChIKey is MDMXBYVGORJSRV-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23F3N2O3S/c1-3-5-17(4-2)25-23(36-26(31-25)18-6-8-20(9-7-18)27(28,29)30)16-35-21-10-11-22-19(14-21)12-13-32(22)15-24(33)34/h3-4,6-14,17H,1-2,5,15-16H2,(H,33,34)/t17-/m1/s1.

What are the key properties of 2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?

2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid has a molecular weight of 512.55 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[(3S)-hexa-1,5-dien-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 162580170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).