[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate

C23H20FN3O3S2 — CID 3683440

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
SMILESCc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20FN3O3S2/c1-16-3-5-17(6-4-16)20-15-32-23(31)27(20)13-22(29)30-14-21(28)26(12-2-11-25)19-9-7-18(24)8-10-19/h3-10,15H,2,12-14H2,1H3
InChIKeyVFJBZBZTWFSMDK-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.88
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate (PubChem CID 3683440) has the molecular formula C23H20FN3O3S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
PubChem CID3683440
Molecular FormulaC23H20FN3O3S2
Molecular Weight469.56 g/mol
Exact Mass469.09
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
SMILESCc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20FN3O3S2/c1-16-3-5-17(6-4-16)20-15-32-23(31)27(20)13-22(29)30-14-21(28)26(12-2-11-25)19-9-7-18(24)8-10-19/h3-10,15H,2,12-14H2,1H3
InChIKeyVFJBZBZTWFSMDK-UHFFFAOYSA-N
XLogP4.88
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate (CID 3683440) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate is Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
The InChIKey is VFJBZBZTWFSMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S2/c1-16-3-5-17(6-4-16)20-15-32-23(31)27(20)13-22(29)30-14-21(28)26(12-2-11-25)19-9-7-18(24)8-10-19/h3-10,15H,2,12-14H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate has a molecular weight of 469.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 3683440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).