2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile

C22H15FN2O3S2 — CID 123834309

IUPAC2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile
SMILESCCN1C(=C(C#N)C=C(F)C=C2C(=O)c3ccccc3S2(=O)=O)Sc2ccccc21
InChIInChI=1S/C22H15FN2O3S2/c1-2-25-17-8-4-5-9-18(17)29-22(25)14(13-24)11-15(23)12-20-21(26)16-7-3-6-10-19(16)30(20,27)28/h3-12H,2H2,1H3
InChIKeyINFVNEOZCJWDCI-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.76
Rot. Bonds3

About 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile

2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile (PubChem CID 123834309) has the molecular formula C22H15FN2O3S2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile.

Molecular Properties

Compound Name2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile
PubChem CID123834309
Molecular FormulaC22H15FN2O3S2
Molecular Weight438.51 g/mol
Exact Mass438.05
IUPAC Name2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile
SMILESCCN1C(=C(C#N)C=C(F)C=C2C(=O)c3ccccc3S2(=O)=O)Sc2ccccc21
InChIInChI=1S/C22H15FN2O3S2/c1-2-25-17-8-4-5-9-18(17)29-22(25)14(13-24)11-15(23)12-20-21(26)16-7-3-6-10-19(16)30(20,27)28/h3-12H,2H2,1H3
InChIKeyINFVNEOZCJWDCI-UHFFFAOYSA-N
XLogP4.76
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile?
The IUPAC name of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile (CID 123834309) is 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile.
What is the SMILES notation for 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile?
The canonical SMILES for 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile is CCN1C(=C(C#N)C=C(F)C=C2C(=O)c3ccccc3S2(=O)=O)Sc2ccccc21.
What is the InChIKey of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile?
The InChIKey is INFVNEOZCJWDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O3S2/c1-2-25-17-8-4-5-9-18(17)29-22(25)14(13-24)11-15(23)12-20-21(26)16-7-3-6-10-19(16)30(20,27)28/h3-12H,2H2,1H3.
What are the key properties of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile?
2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile has a molecular weight of 438.51 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluoro-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)pent-3-enenitrile is sourced from PubChem (CID 123834309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).