(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

C19H19N3O3S — CID 167872937

IUPAC(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCC1CCc2nc(COC(=O)Cc3n[nH]c(=O)c4ccccc34)sc2C1
InChIInChI=1S/C19H19N3O3S/c1-11-6-7-14-16(8-11)26-17(20-14)10-25-18(23)9-15-12-4-2-3-5-13(12)19(24)22-21-15/h2-5,11H,6-10H2,1H3,(H,22,24)
InChIKeyIAHYVZLVWQXQBK-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.79
Rot. Bonds4

About (6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 167872937) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID167872937
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCC1CCc2nc(COC(=O)Cc3n[nH]c(=O)c4ccccc34)sc2C1
InChIInChI=1S/C19H19N3O3S/c1-11-6-7-14-16(8-11)26-17(20-14)10-25-18(23)9-15-12-4-2-3-5-13(12)19(24)22-21-15/h2-5,11H,6-10H2,1H3,(H,22,24)
InChIKeyIAHYVZLVWQXQBK-UHFFFAOYSA-N
XLogP2.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of (6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 167872937) is (6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for (6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for (6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is CC1CCc2nc(COC(=O)Cc3n[nH]c(=O)c4ccccc34)sc2C1.
What is the InChIKey of (6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is IAHYVZLVWQXQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11-6-7-14-16(8-11)26-17(20-14)10-25-18(23)9-15-12-4-2-3-5-13(12)19(24)22-21-15/h2-5,11H,6-10H2,1H3,(H,22,24).
What are the key properties of (6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 369.45 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 167872937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).