2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide

C21H18FN3O2S2 — CID 50768303

IUPAC2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c12
InChIInChI=1S/C21H18FN3O2S2/c1-2-11-23-17(26)12-24-19-18(13-7-9-14(22)10-8-13)29-21(28)25(19)16-6-4-3-5-15(16)20(24)27/h3-10H,2,11-12H2,1H3,(H,23,26)
InChIKeyKXQGEYALJUYPNA-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.38
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide

2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide (PubChem CID 50768303) has the molecular formula C21H18FN3O2S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide
PubChem CID50768303
Molecular FormulaC21H18FN3O2S2
Molecular Weight427.53 g/mol
Exact Mass427.08
IUPAC Name2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c12
InChIInChI=1S/C21H18FN3O2S2/c1-2-11-23-17(26)12-24-19-18(13-7-9-14(22)10-8-13)29-21(28)25(19)16-6-4-3-5-15(16)20(24)27/h3-10H,2,11-12H2,1H3,(H,23,26)
InChIKeyKXQGEYALJUYPNA-UHFFFAOYSA-N
XLogP4.38
TPSA55.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide
CID 50768211
2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 20881331
N-[(2R)-butan-2-yl]-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide
CID 92727187
N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide
CID 92727184
4-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881352
4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20931653
N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide
CID 46296035
4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881340
3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881306
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 46295968
3-(2-fluorophenyl)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 46295976
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 171146053

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide (CID 50768303) is 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide is CCCNC(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c12.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide?
The InChIKey is KXQGEYALJUYPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S2/c1-2-11-23-17(26)12-24-19-18(13-7-9-14(22)10-8-13)29-21(28)25(19)16-6-4-3-5-15(16)20(24)27/h3-10H,2,11-12H2,1H3,(H,23,26).
What are the key properties of 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide?
2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide has a molecular weight of 427.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide is sourced from PubChem (CID 50768303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).