4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C18H10F3N3O2S — CID 126471055

IUPAC4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C18H10F3N3O2S/c19-18(20,21)10-4-3-5-11(8-10)23-15(25)12-9-22-17-24(16(12)26)13-6-1-2-7-14(13)27-17/h1-9H,(H,23,25)
InChIKeyZPLVAUMVDVKDKA-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.18
Rot. Bonds2

About 4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 126471055) has the molecular formula C18H10F3N3O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is 4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID126471055
Molecular FormulaC18H10F3N3O2S
Molecular Weight389.36 g/mol
Exact Mass389.04
IUPAC Name4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C18H10F3N3O2S/c19-18(20,21)10-4-3-5-11(8-10)23-15(25)12-9-22-17-24(16(12)26)13-6-1-2-7-14(13)27-17/h1-9H,(H,23,25)
InChIKeyZPLVAUMVDVKDKA-UHFFFAOYSA-N
XLogP4.18
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5H-Thiazolo(3,2-a)pyrimidine-6-carboxamide, 2,3-dihydro-5-oxo-N-(3-(trifluoromethyl)phenyl)-
CID 4123591
4-Phenyl-2H-pyrimido(2,1-B)(1,3)benzothiazol-2-one
CID 10084936
3-methyl-5-oxo-N-(3-(trifluoromethyl)phenyl)-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3621087
5-oxo-N-(2-(trifluoromethyl)phenyl)-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4123590
N-(4-fluoro-3-(trifluoromethyl)phenyl)-2-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 7266737
4-Oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 381858
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4048016
5-oxo-N-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4147466
4-fluoro-N-(4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 16484989
N-(8-fluoro-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 18891483
4-fluoro-N-(8-fluoro-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 18891484
N-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575216

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 126471055) is 4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cnc2sc3ccccc3n2c1=O.
What is the InChIKey of 4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is ZPLVAUMVDVKDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O2S/c19-18(20,21)10-4-3-5-11(8-10)23-15(25)12-9-22-17-24(16(12)26)13-6-1-2-7-14(13)27-17/h1-9H,(H,23,25).
What are the key properties of 4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 389.36 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 126471055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).