(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate

C23H25N3O4S — CID 46343564

IUPAC(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C23H25N3O4S/c1-14(2)11-20(27)24-16-9-7-15(8-10-16)22(29)30-13-17-12-21(28)26-18-5-3-4-6-19(18)31-23(26)25-17/h7-10,12,14H,3-6,11,13H2,1-2H3,(H,24,27)
InChIKeyKOFXSZDMWQNOBA-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.98
Rot. Bonds6

About (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate

(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate (PubChem CID 46343564) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate.

Molecular Properties

Compound Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate
PubChem CID46343564
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C23H25N3O4S/c1-14(2)11-20(27)24-16-9-7-15(8-10-16)22(29)30-13-17-12-21(28)26-18-5-3-4-6-19(18)31-23(26)25-17/h7-10,12,14H,3-6,11,13H2,1-2H3,(H,24,27)
InChIKeyKOFXSZDMWQNOBA-UHFFFAOYSA-N
XLogP3.98
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate
CID 20946531
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate
CID 20946545
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate
CID 20946532
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate
CID 8509433
4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide
CID 46258509
2-(chloromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2534975
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 51109762
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 42901072
(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate
CID 20952965
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 51659480
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate
CID 20953131
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate
CID 20953130

Frequently Asked Questions

What is the IUPAC name of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate?
The IUPAC name of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate (CID 46343564) is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate.
What is the SMILES notation for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate?
The canonical SMILES for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate is CC(C)CC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1.
What is the InChIKey of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate?
The InChIKey is KOFXSZDMWQNOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-14(2)11-20(27)24-16-9-7-15(8-10-16)22(29)30-13-17-12-21(28)26-18-5-3-4-6-19(18)31-23(26)25-17/h7-10,12,14H,3-6,11,13H2,1-2H3,(H,24,27).
What are the key properties of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate?
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate has a molecular weight of 439.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate is sourced from PubChem (CID 46343564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).