5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C19H22FN3O6S — CID 177120421

IUPAC5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILES[C-]#[N+]/C=C1/CCc2cc(OCOCCOC)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIInChI=1S/C19H22FN3O6S/c1-21-10-13-3-5-14-9-16(29-12-28-8-7-27-2)19(18(20)15(14)6-4-13)23-11-17(24)22-30(23,25)26/h9-10H,3-8,11-12H2,2H3,(H,22,24)/b13-10-
InChIKeyXKOFTBUBWDASFC-RAXLEYEMSA-N
MW439.47 g/mol
LogP1.69
Rot. Bonds7

About 5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 177120421) has the molecular formula C19H22FN3O6S and a molecular weight of 439.47 g/mol. Its IUPAC name is 5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID177120421
Molecular FormulaC19H22FN3O6S
Molecular Weight439.47 g/mol
Exact Mass439.12
IUPAC Name5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILES[C-]#[N+]/C=C1/CCc2cc(OCOCCOC)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIInChI=1S/C19H22FN3O6S/c1-21-10-13-3-5-14-9-16(29-12-28-8-7-27-2)19(18(20)15(14)6-4-13)23-11-17(24)22-30(23,25)26/h9-10H,3-8,11-12H2,2H3,(H,22,24)/b13-10-
InChIKeyXKOFTBUBWDASFC-RAXLEYEMSA-N
XLogP1.69
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 177120421) is 5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is [C-]#[N+]/C=C1/CCc2cc(OCOCCOC)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1.
What is the InChIKey of 5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is XKOFTBUBWDASFC-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H22FN3O6S/c1-21-10-13-3-5-14-9-16(29-12-28-8-7-27-2)19(18(20)15(14)6-4-13)23-11-17(24)22-30(23,25)26/h9-10H,3-8,11-12H2,2H3,(H,22,24)/b13-10-.
What are the key properties of 5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 439.47 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7Z)-4-fluoro-7-(isocyanomethylidene)-2-(2-methoxyethoxymethoxy)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 177120421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).