N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide

C19H13BrN4O2S — CID 112768089

IUPACN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1sc(NC(=O)c2n[nH]c(=O)c3ccccc23)nc1-c1ccc(Br)cc1
InChIInChI=1S/C19H13BrN4O2S/c1-10-15(11-6-8-12(20)9-7-11)21-19(27-10)22-18(26)16-13-4-2-3-5-14(13)17(25)24-23-16/h2-9H,1H3,(H,24,25)(H,21,22,26)
InChIKeyLQHREXYHUVDZPI-UHFFFAOYSA-N
MW441.31 g/mol
LogP4.37
Rot. Bonds3

About N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide

N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 112768089) has the molecular formula C19H13BrN4O2S and a molecular weight of 441.31 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID112768089
Molecular FormulaC19H13BrN4O2S
Molecular Weight441.31 g/mol
Exact Mass439.99
IUPAC NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1sc(NC(=O)c2n[nH]c(=O)c3ccccc23)nc1-c1ccc(Br)cc1
InChIInChI=1S/C19H13BrN4O2S/c1-10-15(11-6-8-12(20)9-7-11)21-19(27-10)22-18(26)16-13-4-2-3-5-14(13)17(25)24-23-16/h2-9H,1H3,(H,24,25)(H,21,22,26)
InChIKeyLQHREXYHUVDZPI-UHFFFAOYSA-N
XLogP4.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 24586365
2-(2-amino-2-oxoethoxy)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 24524419
2-bromo-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 87665805
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]furan-3-carboxamide
CID 18102185
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 43038266
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 19211438
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-ethoxyphenoxy)acetamide
CID 19217365
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide
CID 9094383
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4,5-triethoxybenzamide
CID 19211561
4-bromo-N-[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 2276030
5-bromo-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 19229440
(E)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 19212281

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide (CID 112768089) is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide is Cc1sc(NC(=O)c2n[nH]c(=O)c3ccccc23)nc1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is LQHREXYHUVDZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2S/c1-10-15(11-6-8-12(20)9-7-11)21-19(27-10)22-18(26)16-13-4-2-3-5-14(13)17(25)24-23-16/h2-9H,1H3,(H,24,25)(H,21,22,26).
What are the key properties of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 441.31 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 112768089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).