N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C19H13F6N3O2S — CID 43874299

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc2sc3c(n2c1=O)CCCC3
InChIInChI=1S/C19H13F6N3O2S/c20-18(21,22)9-5-10(19(23,24)25)7-11(6-9)27-15(29)12-8-26-17-28(16(12)30)13-3-1-2-4-14(13)31-17/h5-8H,1-4H2,(H,27,29)
InChIKeyKJHWXPUJARYGRU-UHFFFAOYSA-N
MW461.39 g/mol
LogP4.92
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 43874299) has the molecular formula C19H13F6N3O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID43874299
Molecular FormulaC19H13F6N3O2S
Molecular Weight461.39 g/mol
Exact Mass461.06
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc2sc3c(n2c1=O)CCCC3
InChIInChI=1S/C19H13F6N3O2S/c20-18(21,22)9-5-10(19(23,24)25)7-11(6-9)27-15(29)12-8-26-17-28(16(12)30)13-3-1-2-4-14(13)31-17/h5-8H,1-4H2,(H,27,29)
InChIKeyKJHWXPUJARYGRU-UHFFFAOYSA-N
XLogP4.92
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 17248468
N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575223
N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029271
4-oxo-N-(2-phenylsulfanylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 17248461
N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53008103
2,3-dimethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248405
3-oxo-N-(2-phenylethyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029324
2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 18891470
N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53029354
N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575235
3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029332
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 92650508

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 43874299) is N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc2sc3c(n2c1=O)CCCC3.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is KJHWXPUJARYGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O2S/c20-18(21,22)9-5-10(19(23,24)25)7-11(6-9)27-15(29)12-8-26-17-28(16(12)30)13-3-1-2-4-14(13)31-17/h5-8H,1-4H2,(H,27,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 461.39 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 43874299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).