(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C28H28ClN5O5S — CID 118863964

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILES[H]N=S1(=O)CCCN1Cc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H28ClN5O5S/c29-20-12-21-27(33-28(31-21)39-23-15-38-25-22(35)14-37-26(23)25)32-24(20)19-8-6-18(7-9-19)17-4-2-16(3-5-17)13-34-10-1-11-40(34,30)36/h2-9,12,22-23,25-26,30,35H,1,10-11,13-15H2,(H,31,32,33)/t22-,23-,25-,26-,40?/m1/s1
InChIKeyZNAXDLAAIGHVCW-WEUDBAMISA-N
MW582.08 g/mol
LogP4.02
Rot. Bonds6

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118863964) has the molecular formula C28H28ClN5O5S and a molecular weight of 582.08 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118863964
Molecular FormulaC28H28ClN5O5S
Molecular Weight582.08 g/mol
Exact Mass581.15
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILES[H]N=S1(=O)CCCN1Cc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H28ClN5O5S/c29-20-12-21-27(33-28(31-21)39-23-15-38-25-22(35)14-37-26(23)25)32-24(20)19-8-6-18(7-9-19)17-4-2-16(3-5-17)13-34-10-1-11-40(34,30)36/h2-9,12,22-23,25-26,30,35H,1,10-11,13-15H2,(H,31,32,33)/t22-,23-,25-,26-,40?/m1/s1
InChIKeyZNAXDLAAIGHVCW-WEUDBAMISA-N
XLogP4.02
TPSA133.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.08
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118863964) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is [H]N=S1(=O)CCCN1Cc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is ZNAXDLAAIGHVCW-WEUDBAMISA-N. The full InChI is InChI=1S/C28H28ClN5O5S/c29-20-12-21-27(33-28(31-21)39-23-15-38-25-22(35)14-37-26(23)25)32-24(20)19-8-6-18(7-9-19)17-4-2-16(3-5-17)13-34-10-1-11-40(34,30)36/h2-9,12,22-23,25-26,30,35H,1,10-11,13-15H2,(H,31,32,33)/t22-,23-,25-,26-,40?/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 582.08 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(1-imino-1-oxo-1,2-thiazolidin-2-yl)methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 118863964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).