[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate

C20H14ClN3O3S — CID 7675420

IUPAC[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCc2csc(-c3ccccc3Cl)n2)c2ccccc2c1=O
InChIInChI=1S/C20H14ClN3O3S/c1-24-19(25)14-7-3-2-6-13(14)17(23-24)20(26)27-10-12-11-28-18(22-12)15-8-4-5-9-16(15)21/h2-9,11H,10H2,1H3
InChIKeyIEJBHRPHPJDCCD-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.07
Rot. Bonds4

About [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 7675420) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID7675420
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCc2csc(-c3ccccc3Cl)n2)c2ccccc2c1=O
InChIInChI=1S/C20H14ClN3O3S/c1-24-19(25)14-7-3-2-6-13(14)17(23-24)20(26)27-10-12-11-28-18(22-12)15-8-4-5-9-16(15)21/h2-9,11H,10H2,1H3
InChIKeyIEJBHRPHPJDCCD-UHFFFAOYSA-N
XLogP4.07
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509878
pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18100471
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511475
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-(methanesulfonamido)benzoate
CID 30937526
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 16591989
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
CID 8011882
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 46692262
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18130355
[4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 55512083
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55449882

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 7675420) is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCc2csc(-c3ccccc3Cl)n2)c2ccccc2c1=O.
What is the InChIKey of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is IEJBHRPHPJDCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-24-19(25)14-7-3-2-6-13(14)17(23-24)20(26)27-10-12-11-28-18(22-12)15-8-4-5-9-16(15)21/h2-9,11H,10H2,1H3.
What are the key properties of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 411.87 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7675420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).