[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate

C23H20ClN3O4S — CID 16591989

IUPAC[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCc2csc(COc3ccc(Cl)cc3)n2)c2ccccc2c1=O
InChIInChI=1S/C23H20ClN3O4S/c1-2-11-27-22(28)19-6-4-3-5-18(19)21(26-27)23(29)31-12-16-14-32-20(25-16)13-30-17-9-7-15(24)8-10-17/h3-10,14H,2,11-13H2,1H3
InChIKeyWLVZYZGGCOWVQG-UHFFFAOYSA-N
MW469.95 g/mol
LogP4.85
Rot. Bonds8

About [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate

[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 16591989) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID16591989
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC Name[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCc2csc(COc3ccc(Cl)cc3)n2)c2ccccc2c1=O
InChIInChI=1S/C23H20ClN3O4S/c1-2-11-27-22(28)19-6-4-3-5-18(19)21(26-27)23(29)31-12-16-14-32-20(25-16)13-30-17-9-7-15(24)8-10-17/h3-10,14H,2,11-13H2,1H3
InChIKeyWLVZYZGGCOWVQG-UHFFFAOYSA-N
XLogP4.85
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167881
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 41075754
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675420
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966054
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019
(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680368
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167900
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898318
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate (CID 16591989) is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCc2csc(COc3ccc(Cl)cc3)n2)c2ccccc2c1=O.
What is the InChIKey of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is WLVZYZGGCOWVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-2-11-27-22(28)19-6-4-3-5-18(19)21(26-27)23(29)31-12-16-14-32-20(25-16)13-30-17-9-7-15(24)8-10-17/h3-10,14H,2,11-13H2,1H3.
What are the key properties of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate?
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 469.95 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 16591989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).