2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid

C26H24ClN3O5S — CID 72950132

About 2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid

2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (PubChem CID 72950132) has the molecular formula C26H24ClN3O5S and a molecular weight of 526.01 g/mol. Its IUPAC name is 2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
• PubChem CID: 72950132
• Molecular Formula: C26H24ClN3O5S
• Molecular Weight: 526.01 g/mol
• Exact Mass: 525.11
• IUPAC Name: 2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
• SMILES: COc1ccc2[nH]cc(CCC(=O)N3CCc4ncsc4C3c3cc(Cl)ccc3OCC(=O)O)c2c1
• InChI: InChI=1S/C26H24ClN3O5S/c1-34-17-4-5-20-18(11-17)15(12-28-20)2-7-23(31)30-9-8-21-26(36-14-29-21)25(30)19-10-16(27)3-6-22(19)35-13-24(32)33/h3-6,10-12,14,25,28H,2,7-9,13H2,1H3,(H,32,33)
• InChIKey: VTPWASJLDAWDPY-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.01
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (CID 72950132) is 2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is COc1ccc2[nH]cc(CCC(=O)N3CCc4ncsc4C3c3cc(Cl)ccc3OCC(=O)O)c2c1.

What is the InChIKey of 2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?

The InChIKey is VTPWASJLDAWDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O5S/c1-34-17-4-5-20-18(11-17)15(12-28-20)2-7-23(31)30-9-8-21-26(36-14-29-21)25(30)19-10-16(27)3-6-22(19)35-13-24(32)33/h3-6,10-12,14,25,28H,2,7-9,13H2,1H3,(H,32,33).

What are the key properties of 2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?

2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid has a molecular weight of 526.01 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 72950132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).