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

C25H22N2O3S — CID 20946545

IUPAC(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate
SMILESO=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O3S/c28-22-15-19(26-25-27(22)20-13-7-8-14-21(20)31-25)16-30-24(29)23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,15,23H,7-8,13-14,16H2
InChIKeyYDQUCJLPJTXFLA-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.51
Rot. Bonds5

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

(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate (PubChem CID 20946545) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate.

Molecular Properties

Compound Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate
PubChem CID20946545
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate
SMILESO=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O3S/c28-22-15-19(26-25-27(22)20-13-7-8-14-21(20)31-25)16-30-24(29)23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,15,23H,7-8,13-14,16H2
InChIKeyYDQUCJLPJTXFLA-UHFFFAOYSA-N
XLogP4.51
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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 butanoate
CID 20946532
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 8934335
2-(chloromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2534975
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate
CID 20946527
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate
CID 8509433
diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium
CID 8773987
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate
CID 46343564
4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile
CID 8858504
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 51659480
2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide
CID 20939290
N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide
CID 53030413

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 2,2-diphenylacetate?
The IUPAC name of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate (CID 20946545) is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate.
What is the SMILES notation for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate?
The canonical SMILES for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate is O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate?
The InChIKey is YDQUCJLPJTXFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c28-22-15-19(26-25-27(22)20-13-7-8-14-21(20)31-25)16-30-24(29)23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,15,23H,7-8,13-14,16H2.
What are the key properties of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate?
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate has a molecular weight of 430.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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 2,2-diphenylacetate is sourced from PubChem (CID 20946545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).