3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide

C20H15F3N4O4S — CID 39054988

IUPAC3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESO=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1nc2ccc(OCC(F)(F)F)cc2s1
InChIInChI=1S/C20H15F3N4O4S/c21-20(22,23)10-31-11-5-6-13-15(9-11)32-18(24-13)25-16(28)7-8-27-14-4-2-1-3-12(14)17(29)26-19(27)30/h1-6,9H,7-8,10H2,(H,24,25,28)(H,26,29,30)
InChIKeyMJUCOJVROXUHLP-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.27
Rot. Bonds6

About 3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide

3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 39054988) has the molecular formula C20H15F3N4O4S and a molecular weight of 464.43 g/mol. Its IUPAC name is 3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
PubChem CID39054988
Molecular FormulaC20H15F3N4O4S
Molecular Weight464.43 g/mol
Exact Mass464.08
IUPAC Name3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESO=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1nc2ccc(OCC(F)(F)F)cc2s1
InChIInChI=1S/C20H15F3N4O4S/c21-20(22,23)10-31-11-5-6-13-15(9-11)32-18(24-13)25-16(28)7-8-27-14-4-2-1-3-12(14)17(29)26-19(27)30/h1-6,9H,7-8,10H2,(H,24,25,28)(H,26,29,30)
InChIKeyMJUCOJVROXUHLP-UHFFFAOYSA-N
XLogP3.27
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 55764150
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 33040669
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 112830119
2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 39055134
N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 52583702
1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 119719194
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119719212
2-pyrrolidin-2-yl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119719224
6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide
CID 39055007
2-amino-2-methyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pentanamide;hydrochloride
CID 119719229
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19219051
1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide
CID 55655843

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide (CID 39054988) is 3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide is O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1nc2ccc(OCC(F)(F)F)cc2s1.
What is the InChIKey of 3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is MJUCOJVROXUHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O4S/c21-20(22,23)10-31-11-5-6-13-15(9-11)32-18(24-13)25-16(28)7-8-27-14-4-2-1-3-12(14)17(29)26-19(27)30/h1-6,9H,7-8,10H2,(H,24,25,28)(H,26,29,30).
What are the key properties of 3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide?
3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 464.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 39054988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).