4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide

C17H14FN3O2S — CID 2380799

IUPAC4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
SMILESO=C(Nc1cnc2sc3c(n2c1=O)CCCC3)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O2S/c18-11-7-5-10(6-8-11)15(22)20-12-9-19-17-21(16(12)23)13-3-1-2-4-14(13)24-17/h5-9H,1-4H2,(H,20,22)
InChIKeyDTVLQHDDWZXUBG-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.03
Rot. Bonds2

About 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide

4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide (PubChem CID 2380799) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
PubChem CID2380799
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
SMILESO=C(Nc1cnc2sc3c(n2c1=O)CCCC3)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O2S/c18-11-7-5-10(6-8-11)15(22)20-12-9-19-17-21(16(12)23)13-3-1-2-4-14(13)24-17/h5-9H,1-4H2,(H,20,22)
InChIKeyDTVLQHDDWZXUBG-UHFFFAOYSA-N
XLogP3.03
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide with MolForge

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Related Compounds

4-fluoro-N-(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)benzamide
CID 763006
4-fluoro-N-(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)benzamide
CID 802655
2-methyl-N-(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 18891468
N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135541113
N-(4-amino-2-((2-(tert-butylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135541130
4-fluoro-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2239640
N-(4-amino-2-((2-(benzylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521480
N-(4-amino-6-oxo-2-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135700670
4-methyl-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2233157
N-[5-ethyl-1-(4-fluorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-ylidene]-4-fluorobenzamide
CID 2361121
N-(4-amino-2-((2-(isopropylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521539
N-[6-amino-2-[[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thio]-4-oxo-1H-pyrimidin-5-yl]benzamide
CID 135831373

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
The IUPAC name of 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide (CID 2380799) is 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide.
What is the SMILES notation for 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
The canonical SMILES for 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide is O=C(Nc1cnc2sc3c(n2c1=O)CCCC3)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
The InChIKey is DTVLQHDDWZXUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c18-11-7-5-10(6-8-11)15(22)20-12-9-19-17-21(16(12)23)13-3-1-2-4-14(13)24-17/h5-9H,1-4H2,(H,20,22).
What are the key properties of 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide has a molecular weight of 343.38 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide is sourced from PubChem (CID 2380799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).