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

C17H13F2N3O2S — CID 22575216

IUPACN-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1cnc2sc3c(n2c1=O)CCCC3
InChIInChI=1S/C17H13F2N3O2S/c18-9-5-6-12(11(19)7-9)21-15(23)10-8-20-17-22(16(10)24)13-3-1-2-4-14(13)25-17/h5-8H,1-4H2,(H,21,23)
InChIKeyFXVIPEUPNAKOOY-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.17
Rot. Bonds2

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

N-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 22575216) has the molecular formula C17H13F2N3O2S and a molecular weight of 361.37 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID22575216
Molecular FormulaC17H13F2N3O2S
Molecular Weight361.37 g/mol
Exact Mass361.07
IUPAC NameN-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1cnc2sc3c(n2c1=O)CCCC3
InChIInChI=1S/C17H13F2N3O2S/c18-9-5-6-12(11(19)7-9)21-15(23)10-8-20-17-22(16(10)24)13-3-1-2-4-14(13)25-17/h5-8H,1-4H2,(H,21,23)
InChIKeyFXVIPEUPNAKOOY-UHFFFAOYSA-N
XLogP3.17
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.17
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
N-(4-ethylphenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4673121
3-methyl-5-oxo-N-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3682192
3-methyl-5-oxo-N-(m-tolyl)-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4112639
5-oxo-N-phenyl-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5069368
2-methyl-N-(2-(methylthio)phenyl)-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 7266705
N-(3-Fluorophenyl)-5-oxo-2-(pyrrolidin-1-YL)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidine-6-carboxamide
CID 16026084
2-((2-((3-acetamidophenyl)amino)-2-oxoethyl)thio)-N-(4-fluorophenyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 18572141
6-(4-(2-fluorophenyl)piperazine-1-carbonyl)-2-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one
CID 7177783
4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, N-(4-fluorophenyl)-6-methyl-4-oxo-
CID 3079288
N-(2,4-difluorophenyl)-2-({3-ethyl-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetamide
CID 22430844
3-methyl-N-(2-(methylthio)phenyl)-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3255946

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 22575216) is N-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1ccc(F)cc1F)c1cnc2sc3c(n2c1=O)CCCC3.
What is the InChIKey of N-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is FXVIPEUPNAKOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O2S/c18-9-5-6-12(11(19)7-9)21-15(23)10-8-20-17-22(16(10)24)13-3-1-2-4-14(13)25-17/h5-8H,1-4H2,(H,21,23).
What are the key properties of N-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
N-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 361.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 22575216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).