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

C23H20FN3O3S2 — CID 20881331

IUPAC2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c12)NCC1CCCO1
InChIInChI=1S/C23H20FN3O3S2/c24-15-9-7-14(8-10-15)20-21-26(13-19(28)25-12-16-4-3-11-30-16)22(29)17-5-1-2-6-18(17)27(21)23(31)32-20/h1-2,5-10,16H,3-4,11-13H2,(H,25,28)
InChIKeyDMKQYLPPWZYDRE-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.15
Rot. Bonds5

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

2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 20881331) has the molecular formula C23H20FN3O3S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID20881331
Molecular FormulaC23H20FN3O3S2
Molecular Weight469.56 g/mol
Exact Mass469.09
IUPAC Name2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c12)NCC1CCCO1
InChIInChI=1S/C23H20FN3O3S2/c24-15-9-7-14(8-10-15)20-21-26(13-19(28)25-12-16-4-3-11-30-16)22(29)17-5-1-2-6-18(17)27(21)23(31)32-20/h1-2,5-10,16H,3-4,11-13H2,(H,25,28)
InChIKeyDMKQYLPPWZYDRE-UHFFFAOYSA-N
XLogP4.15
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide
CID 50768303
2-[2,4-dioxo-3-(oxolan-2-ylmethyl)quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 110278215
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46925423
2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 12005191
2-[3-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 71841390
2-(3-methyl-1-oxoisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 126478767
3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 20880798
4-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881352
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 6486383
3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881306
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 30479133
2-(3-cyano-2-methylindol-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 668670

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-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 20881331) is 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide is O=C(Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c12)NCC1CCCO1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is DMKQYLPPWZYDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S2/c24-15-9-7-14(8-10-15)20-21-26(13-19(28)25-12-16-4-3-11-30-16)22(29)17-5-1-2-6-18(17)27(21)23(31)32-20/h1-2,5-10,16H,3-4,11-13H2,(H,25,28).
What are the key properties of 2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 469.56 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 20881331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).