[(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium

C27H21Cl2F6N6O4S+ — CID 168949668

About [(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium

[(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium (PubChem CID 168949668) has the molecular formula C27H21Cl2F6N6O4S+ and a molecular weight of 710.46 g/mol. Its IUPAC name is [(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium.

Molecular Properties

• Compound Name: [(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium
• PubChem CID: 168949668
• Molecular Formula: C27H21Cl2F6N6O4S+
• Molecular Weight: 710.46 g/mol
• Exact Mass: 709.06
• IUPAC Name: [(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium
• SMILES: Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(/[NH+]=C/C(=C\N)c3c(F)c(F)c(Cl)c4ncsc34)C2O)n(-c2cc(Cl)c(F)cc2C(F)(F)F)n1
• InChI: InChI=1S/C27H20Cl2F6N6O4S/c1-8-39-26(41(40-8)13-3-11(28)12(30)2-10(13)27(33,34)35)24-21(43)20(23-22(45-24)14(42)6-44-23)37-5-9(4-36)15-17(31)18(32)16(29)19-25(15)46-7-38-19/h2-5,7,14,20-24,42-43H,6,36H2,1H3/p+1/b9-4+,37-5+/t14?,20?,21?,22?,23-,24-/m1/s1
• InChIKey: LPYKPCDQUYXXBX-DPWMQTOTSA-O
• XLogP: 3.01
• TPSA: 142.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.46
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium?

The IUPAC name of [(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium (CID 168949668) is [(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium.

What is the SMILES notation for [(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium?

The canonical SMILES for [(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium is Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(/[NH+]=C/C(=C\N)c3c(F)c(F)c(Cl)c4ncsc34)C2O)n(-c2cc(Cl)c(F)cc2C(F)(F)F)n1.

What is the InChIKey of [(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium?

The InChIKey is LPYKPCDQUYXXBX-DPWMQTOTSA-O. The full InChI is InChI=1S/C27H20Cl2F6N6O4S/c1-8-39-26(41(40-8)13-3-11(28)12(30)2-10(13)27(33,34)35)24-21(43)20(23-22(45-24)14(42)6-44-23)37-5-9(4-36)15-17(31)18(32)16(29)19-25(15)46-7-38-19/h2-5,7,14,20-24,42-43H,6,36H2,1H3/p+1/b9-4+,37-5+/t14?,20?,21?,22?,23-,24-/m1/s1.

What are the key properties of [(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium?

[(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium has a molecular weight of 710.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium is sourced from PubChem (CID 168949668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).