2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride

C32H30Cl2F3N3O4S2 — CID 24852759

About 2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride

2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride (PubChem CID 24852759) has the molecular formula C32H30Cl2F3N3O4S2 and a molecular weight of 712.64 g/mol. Its IUPAC name is 2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride
• PubChem CID: 24852759
• Molecular Formula: C32H30Cl2F3N3O4S2
• Molecular Weight: 712.64 g/mol
• Exact Mass: 711.10
• IUPAC Name: 2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride
• SMILES: Cl.O=C(O)CSc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc4c(c3)CCO4)CC2)c(Cl)c1
• InChI: InChI=1S/C32H29ClF3N3O4S2.ClH/c33-25-16-24(44-19-30(40)41)6-8-28(25)43-18-29-26(37-31(45-29)20-1-3-22(4-2-20)32(34,35)36)17-38-10-12-39(13-11-38)23-5-7-27-21(15-23)9-14-42-27;/h1-8,15-16H,9-14,17-19H2,(H,40,41);1H
• InChIKey: IQGROFKXHRGDCW-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.64
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride?

The IUPAC name of 2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride (CID 24852759) is 2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride.

What is the SMILES notation for 2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride?

The canonical SMILES for 2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride is Cl.O=C(O)CSc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc4c(c3)CCO4)CC2)c(Cl)c1.

What is the InChIKey of 2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride?

The InChIKey is IQGROFKXHRGDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N3O4S2.ClH/c33-25-16-24(44-19-30(40)41)6-8-28(25)43-18-29-26(37-31(45-29)20-1-3-22(4-2-20)32(34,35)36)17-38-10-12-39(13-11-38)23-5-7-27-21(15-23)9-14-42-27;/h1-8,15-16H,9-14,17-19H2,(H,40,41);1H.

What are the key properties of 2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride?

2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride has a molecular weight of 712.64 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid;hydrochloride is sourced from PubChem (CID 24852759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).