2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile

C20H21N5O4S — CID 142883611

IUPAC2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile
SMILESC=C(C)[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C#N)c1O)c1cc(C(C)C)co1
InChIInChI=1S/C20H21N5O4S/c1-11(2)14-8-16(29-10-14)17(12(3)4)23-20-19(24-30(27,28)25-20)22-15-7-5-6-13(9-21)18(15)26/h5-8,10-11,17,26H,3H2,1-2,4H3,(H,22,24)(H,23,25)/t17-/m1/s1
InChIKeyPYPPOXXQNMKWEK-QGZVFWFLSA-N
MW427.49 g/mol
LogP3.35
Rot. Bonds5

About 2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile

2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile (PubChem CID 142883611) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile
PubChem CID142883611
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile
SMILESC=C(C)[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C#N)c1O)c1cc(C(C)C)co1
InChIInChI=1S/C20H21N5O4S/c1-11(2)14-8-16(29-10-14)17(12(3)4)23-20-19(24-30(27,28)25-20)22-15-7-5-6-13(9-21)18(15)26/h5-8,10-11,17,26H,3H2,1-2,4H3,(H,22,24)(H,23,25)/t17-/m1/s1
InChIKeyPYPPOXXQNMKWEK-QGZVFWFLSA-N
XLogP3.35
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile?
The IUPAC name of 2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile (CID 142883611) is 2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile?
The canonical SMILES for 2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile is C=C(C)[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C#N)c1O)c1cc(C(C)C)co1.
What is the InChIKey of 2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile?
The InChIKey is PYPPOXXQNMKWEK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-11(2)14-8-16(29-10-14)17(12(3)4)23-20-19(24-30(27,28)25-20)22-15-7-5-6-13(9-21)18(15)26/h5-8,10-11,17,26H,3H2,1-2,4H3,(H,22,24)(H,23,25)/t17-/m1/s1.
What are the key properties of 2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile?
2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile has a molecular weight of 427.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile is sourced from PubChem (CID 142883611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).