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

C28H25ClN6O5S — CID 118863961

IUPAC[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide
SMILESN#CN=S1(=O)CCCN1c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H25ClN6O5S/c29-20-12-21-27(34-28(32-21)40-23-14-39-25-22(36)13-38-26(23)25)33-24(20)18-4-2-16(3-5-18)17-6-8-19(9-7-17)35-10-1-11-41(35,37)31-15-30/h2-9,12,22-23,25-26,36H,1,10-11,13-14H2,(H,32,33,34)/t22-,23-,25-,26-,41?/m1/s1
InChIKeyKUMJSVLQPSOAKP-BAAVOPGOSA-N
MW593.07 g/mol
LogP3.93
Rot. Bonds5

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

[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide (PubChem CID 118863961) has the molecular formula C28H25ClN6O5S and a molecular weight of 593.07 g/mol. Its IUPAC name is [2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide
PubChem CID118863961
Molecular FormulaC28H25ClN6O5S
Molecular Weight593.07 g/mol
Exact Mass592.13
IUPAC Name[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide
SMILESN#CN=S1(=O)CCCN1c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H25ClN6O5S/c29-20-12-21-27(34-28(32-21)40-23-14-39-25-22(36)13-38-26(23)25)33-24(20)18-4-2-16(3-5-18)17-6-8-19(9-7-17)35-10-1-11-41(35,37)31-15-30/h2-9,12,22-23,25-26,36H,1,10-11,13-14H2,(H,32,33,34)/t22-,23-,25-,26-,41?/m1/s1
InChIKeyKUMJSVLQPSOAKP-BAAVOPGOSA-N
XLogP3.93
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.07
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide?
The IUPAC name of [2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide (CID 118863961) is [2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide.
What is the SMILES notation for [2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide?
The canonical SMILES for [2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide is N#CN=S1(=O)CCCN1c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of [2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide?
The InChIKey is KUMJSVLQPSOAKP-BAAVOPGOSA-N. The full InChI is InChI=1S/C28H25ClN6O5S/c29-20-12-21-27(34-28(32-21)40-23-14-39-25-22(36)13-38-26(23)25)33-24(20)18-4-2-16(3-5-18)17-6-8-19(9-7-17)35-10-1-11-41(35,37)31-15-30/h2-9,12,22-23,25-26,36H,1,10-11,13-14H2,(H,32,33,34)/t22-,23-,25-,26-,41?/m1/s1.
What are the key properties of [2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide?
[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide has a molecular weight of 593.07 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1-oxo-1,2-thiazolidin-1-ylidene]cyanamide is sourced from PubChem (CID 118863961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).