N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C23H16N4O3S — CID 4252970

IUPACN-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3nc4ccccc4s3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H16N4O3S/c1-30-15-12-10-14(11-13-15)27-22(29)17-7-3-2-6-16(17)20(26-27)21(28)25-23-24-18-8-4-5-9-19(18)31-23/h2-13H,1H3,(H,24,25,28)
InChIKeyWTOQGSQZBGNGHF-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.26
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 4252970) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID4252970
Molecular FormulaC23H16N4O3S
Molecular Weight428.47 g/mol
Exact Mass428.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3nc4ccccc4s3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H16N4O3S/c1-30-15-12-10-14(11-13-15)27-22(29)17-7-3-2-6-16(17)20(26-27)21(28)25-23-24-18-8-4-5-9-19(18)31-23/h2-13H,1H3,(H,24,25,28)
InChIKeyWTOQGSQZBGNGHF-UHFFFAOYSA-N
XLogP4.26
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 4252970) is N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)Nc3nc4ccccc4s3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is WTOQGSQZBGNGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c1-30-15-12-10-14(11-13-15)27-22(29)17-7-3-2-6-16(17)20(26-27)21(28)25-23-24-18-8-4-5-9-19(18)31-23/h2-13H,1H3,(H,24,25,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4252970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).