4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid

C21H21NO6S — CID 160763041

IUPAC4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid
SMILES[C-]#[N+]/C(C(=O)OCC)=C1/C=C(c2ccc(C(=O)O)cc2)S(=O)(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C21H21NO6S/c1-6-28-20(25)18(22-5)15-11-16(13-7-9-14(10-8-13)19(23)24)29(26,27)17(12-15)21(2,3)4/h7-12H,6H2,1-4H3,(H,23,24)/b18-15-
InChIKeyRYIBAMBGXSYYNS-SDXDJHTJSA-N
MW415.47 g/mol
LogP3.82
Rot. Bonds4

About 4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid

4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid (PubChem CID 160763041) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid
PubChem CID160763041
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid
SMILES[C-]#[N+]/C(C(=O)OCC)=C1/C=C(c2ccc(C(=O)O)cc2)S(=O)(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C21H21NO6S/c1-6-28-20(25)18(22-5)15-11-16(13-7-9-14(10-8-13)19(23)24)29(26,27)17(12-15)21(2,3)4/h7-12H,6H2,1-4H3,(H,23,24)/b18-15-
InChIKeyRYIBAMBGXSYYNS-SDXDJHTJSA-N
XLogP3.82
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid?
The IUPAC name of 4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid (CID 160763041) is 4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid is [C-]#[N+]/C(C(=O)OCC)=C1/C=C(c2ccc(C(=O)O)cc2)S(=O)(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid?
The InChIKey is RYIBAMBGXSYYNS-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-6-28-20(25)18(22-5)15-11-16(13-7-9-14(10-8-13)19(23)24)29(26,27)17(12-15)21(2,3)4/h7-12H,6H2,1-4H3,(H,23,24)/b18-15-.
What are the key properties of 4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid?
4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid has a molecular weight of 415.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-6-tert-butyl-4-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,1-dioxothiopyran-2-yl]benzoic acid is sourced from PubChem (CID 160763041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).