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

C17H14ClN3O2S — CID 18891470

IUPAC2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
SMILESO=C(Nc1cnc2sc3c(n2c1=O)CCCC3)c1ccccc1Cl
InChIInChI=1S/C17H14ClN3O2S/c18-11-6-2-1-5-10(11)15(22)20-12-9-19-17-21(16(12)23)13-7-3-4-8-14(13)24-17/h1-2,5-6,9H,3-4,7-8H2,(H,20,22)
InChIKeyKTAUPJUXYCIJFC-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.54
Rot. Bonds2

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

2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide (PubChem CID 18891470) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
PubChem CID18891470
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
SMILESO=C(Nc1cnc2sc3c(n2c1=O)CCCC3)c1ccccc1Cl
InChIInChI=1S/C17H14ClN3O2S/c18-11-6-2-1-5-10(11)15(22)20-12-9-19-17-21(16(12)23)13-7-3-4-8-14(13)24-17/h1-2,5-6,9H,3-4,7-8H2,(H,20,22)
InChIKeyKTAUPJUXYCIJFC-UHFFFAOYSA-N
XLogP3.54
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 16763195
4-oxo-N-(2-phenylsulfanylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 17248461
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
N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575223
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-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 43874299
dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 17248468
2-chloro-N-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 18891698
N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029271
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-[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
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 17018221

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
The IUPAC name of 2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide (CID 18891470) is 2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
The canonical SMILES for 2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide is O=C(Nc1cnc2sc3c(n2c1=O)CCCC3)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
The InChIKey is KTAUPJUXYCIJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c18-11-6-2-1-5-10(11)15(22)20-12-9-19-17-21(16(12)23)13-7-3-4-8-14(13)24-17/h1-2,5-6,9H,3-4,7-8H2,(H,20,22).
What are the key properties of 2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide has a molecular weight of 359.84 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide is sourced from PubChem (CID 18891470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).