N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide

C16H13ClN4O4S — CID 108798592

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
SMILESCOc1ccccc1-n1nc(C(=O)Nc2nc(CCl)cs2)c(O)cc1=O
InChIInChI=1S/C16H13ClN4O4S/c1-25-12-5-3-2-4-10(12)21-13(23)6-11(22)14(20-21)15(24)19-16-18-9(7-17)8-26-16/h2-6,8,22H,7H2,1H3,(H,18,19,24)
InChIKeyLOSVADBDYNBCGB-UHFFFAOYSA-N
MW392.82 g/mol
LogP2.39
Rot. Bonds5

About N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 108798592) has the molecular formula C16H13ClN4O4S and a molecular weight of 392.82 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID108798592
Molecular FormulaC16H13ClN4O4S
Molecular Weight392.82 g/mol
Exact Mass392.03
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
SMILESCOc1ccccc1-n1nc(C(=O)Nc2nc(CCl)cs2)c(O)cc1=O
InChIInChI=1S/C16H13ClN4O4S/c1-25-12-5-3-2-4-10(12)21-13(23)6-11(22)14(20-21)15(24)19-16-18-9(7-17)8-26-16/h2-6,8,22H,7H2,1H3,(H,18,19,24)
InChIKeyLOSVADBDYNBCGB-UHFFFAOYSA-N
XLogP2.39
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108809288
4-hydroxy-1-(2-methoxyphenyl)-6-oxo-N-phenylpyridazine-3-carboxamide
CID 108798482
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108798395
N-(4-acetamidophenyl)-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108785176
4-hydroxy-1-(2-methoxyphenyl)-6-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide
CID 108798517
N-(3,4-dichlorophenyl)-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108785180
N-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108798453
N-(2-acetylphenyl)-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108798578
4-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid
CID 108798433
4-hydroxy-1-(2-methoxyphenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxopyridazine-3-carboxamide
CID 108809302
N-[4-(diethylamino)butyl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108785323
4-hydroxy-1-(2-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-6-oxopyridazine-3-carboxamide
CID 108798558

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide (CID 108798592) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide is COc1ccccc1-n1nc(C(=O)Nc2nc(CCl)cs2)c(O)cc1=O.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is LOSVADBDYNBCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4S/c1-25-12-5-3-2-4-10(12)21-13(23)6-11(22)14(20-21)15(24)19-16-18-9(7-17)8-26-16/h2-6,8,22H,7H2,1H3,(H,18,19,24).
What are the key properties of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 392.82 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 108798592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).