benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate

C26H19F3N2O4S — CID 95738694

IUPACbenzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate
SMILESCOc1ccc([C@]2(C(F)(F)F)NC(=O)N3C(=C2C(=O)OCc2ccccc2)Sc2ccccc23)cc1
InChIInChI=1S/C26H19F3N2O4S/c1-34-18-13-11-17(12-14-18)25(26(27,28)29)21(23(32)35-15-16-7-3-2-4-8-16)22-31(24(33)30-25)19-9-5-6-10-20(19)36-22/h2-14H,15H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyGUSZGTJMZYUBMU-VWLOTQADSA-N
MW512.51 g/mol
LogP5.74
Rot. Bonds5

About benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate

benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate (PubChem CID 95738694) has the molecular formula C26H19F3N2O4S and a molecular weight of 512.51 g/mol. Its IUPAC name is benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate
PubChem CID95738694
Molecular FormulaC26H19F3N2O4S
Molecular Weight512.51 g/mol
Exact Mass512.10
IUPAC Namebenzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate
SMILESCOc1ccc([C@]2(C(F)(F)F)NC(=O)N3C(=C2C(=O)OCc2ccccc2)Sc2ccccc23)cc1
InChIInChI=1S/C26H19F3N2O4S/c1-34-18-13-11-17(12-14-18)25(26(27,28)29)21(23(32)35-15-16-7-3-2-4-8-16)22-31(24(33)30-25)19-9-5-6-10-20(19)36-22/h2-14H,15H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyGUSZGTJMZYUBMU-VWLOTQADSA-N
XLogP5.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one
CID 4575333
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
benzyl 5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3157105
(4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
CID 1038399
benzyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4729355
6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
CID 4226471
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834
(4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54462575

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate?
The IUPAC name of benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate (CID 95738694) is benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate?
The canonical SMILES for benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate is COc1ccc([C@]2(C(F)(F)F)NC(=O)N3C(=C2C(=O)OCc2ccccc2)Sc2ccccc23)cc1.
What is the InChIKey of benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate?
The InChIKey is GUSZGTJMZYUBMU-VWLOTQADSA-N. The full InChI is InChI=1S/C26H19F3N2O4S/c1-34-18-13-11-17(12-14-18)25(26(27,28)29)21(23(32)35-15-16-7-3-2-4-8-16)22-31(24(33)30-25)19-9-5-6-10-20(19)36-22/h2-14H,15H2,1H3,(H,30,33)/t25-/m0/s1.
What are the key properties of benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate?
benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate has a molecular weight of 512.51 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(4-methoxyphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazole-4-carboxylate is sourced from PubChem (CID 95738694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).