2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

C19H11F3N4O2S2 — CID 53308404

IUPAC2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cc(F)c(F)c(F)c1)Nc1nccs1
InChIInChI=1S/C19H11F3N4O2S2/c20-12-7-10(8-13(21)16(12)22)26-17(28)11-3-1-2-4-14(11)24-19(26)30-9-15(27)25-18-23-5-6-29-18/h1-8H,9H2,(H,23,25,27)
InChIKeyUDKVOOWOPLZACA-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.99
Rot. Bonds5

About 2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 53308404) has the molecular formula C19H11F3N4O2S2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID53308404
Molecular FormulaC19H11F3N4O2S2
Molecular Weight448.45 g/mol
Exact Mass448.03
IUPAC Name2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cc(F)c(F)c(F)c1)Nc1nccs1
InChIInChI=1S/C19H11F3N4O2S2/c20-12-7-10(8-13(21)16(12)22)26-17(28)11-3-1-2-4-14(11)24-19(26)30-9-15(27)25-18-23-5-6-29-18/h1-8H,9H2,(H,23,25,27)
InChIKeyUDKVOOWOPLZACA-UHFFFAOYSA-N
XLogP3.99
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-oxo-3-(4-sulfamoylphenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 162655134
2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 46370345
2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 31400736
2-[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 135476446
N-(4-chloro-2-fluorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500284
N-(2,4-difluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4673947
N-(4-chloro-2-fluorophenyl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3951706
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 8762685
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23737172
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33112396
N-naphthalen-2-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4666942

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 53308404) is 2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1cc(F)c(F)c(F)c1)Nc1nccs1.
What is the InChIKey of 2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is UDKVOOWOPLZACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O2S2/c20-12-7-10(8-13(21)16(12)22)26-17(28)11-3-1-2-4-14(11)24-19(26)30-9-15(27)25-18-23-5-6-29-18/h1-8H,9H2,(H,23,25,27).
What are the key properties of 2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 448.45 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 53308404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).