[(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate

C22H19NO6S2 — CID 145123257

IUPAC[(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate
SMILESCOc1ccc(OC(=O)c2ccc(O)cc2)c2c1S/C(=C(\C#N)C(=O)OCC(C)C)S2
InChIInChI=1S/C22H19NO6S2/c1-12(2)11-28-21(26)15(10-23)22-30-18-16(27-3)8-9-17(19(18)31-22)29-20(25)13-4-6-14(24)7-5-13/h4-9,12,24H,11H2,1-3H3/b22-15-
InChIKeyPVUYASBFKXTCJC-JCMHNJIXSA-N
MW457.53 g/mol
LogP4.75
Rot. Bonds6

About [(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate

[(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate (PubChem CID 145123257) has the molecular formula C22H19NO6S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is [(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate
PubChem CID145123257
Molecular FormulaC22H19NO6S2
Molecular Weight457.53 g/mol
Exact Mass457.07
IUPAC Name[(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate
SMILESCOc1ccc(OC(=O)c2ccc(O)cc2)c2c1S/C(=C(\C#N)C(=O)OCC(C)C)S2
InChIInChI=1S/C22H19NO6S2/c1-12(2)11-28-21(26)15(10-23)22-30-18-16(27-3)8-9-17(19(18)31-22)29-20(25)13-4-6-14(24)7-5-13/h4-9,12,24H,11H2,1-3H3/b22-15-
InChIKeyPVUYASBFKXTCJC-JCMHNJIXSA-N
XLogP4.75
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate?
The IUPAC name of [(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate (CID 145123257) is [(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate?
The canonical SMILES for [(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate is COc1ccc(OC(=O)c2ccc(O)cc2)c2c1S/C(=C(\C#N)C(=O)OCC(C)C)S2.
What is the InChIKey of [(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate?
The InChIKey is PVUYASBFKXTCJC-JCMHNJIXSA-N. The full InChI is InChI=1S/C22H19NO6S2/c1-12(2)11-28-21(26)15(10-23)22-30-18-16(27-3)8-9-17(19(18)31-22)29-20(25)13-4-6-14(24)7-5-13/h4-9,12,24H,11H2,1-3H3/b22-15-.
What are the key properties of [(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate?
[(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate has a molecular weight of 457.53 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate is sourced from PubChem (CID 145123257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).