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

C21H18N2O5S — CID 8934335

IUPAC(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESO=C1O[C@H](C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)Cc2ccccc21
InChIInChI=1S/C21H18N2O5S/c24-18-10-13(22-21-23(18)15-7-3-4-8-17(15)29-21)11-27-20(26)16-9-12-5-1-2-6-14(12)19(25)28-16/h1-2,5-6,10,16H,3-4,7-9,11H2/t16-/m0/s1
InChIKeyPEZTZLBZUWPXDV-INIZCTEOSA-N
MW410.45 g/mol
LogP2.46
Rot. Bonds3

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

(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 8934335) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID8934335
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESO=C1O[C@H](C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)Cc2ccccc21
InChIInChI=1S/C21H18N2O5S/c24-18-10-13(22-21-23(18)15-7-3-4-8-17(15)29-21)11-27-20(26)16-9-12-5-1-2-6-14(12)19(25)28-16/h1-2,5-6,10,16H,3-4,7-9,11H2/t16-/m0/s1
InChIKeyPEZTZLBZUWPXDV-INIZCTEOSA-N
XLogP2.46
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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 (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of (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) is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate is O=C1O[C@H](C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)Cc2ccccc21.
What is the InChIKey of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is PEZTZLBZUWPXDV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18N2O5S/c24-18-10-13(22-21-23(18)15-7-3-4-8-17(15)29-21)11-27-20(26)16-9-12-5-1-2-6-14(12)19(25)28-16/h1-2,5-6,10,16H,3-4,7-9,11H2/t16-/m0/s1.
What are the key properties of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 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 (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 8934335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).