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

C16H13ClN4O3S — CID 108798395

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)Nc3nc(CCl)cs3)c(O)cc2=O)c1
InChIInChI=1S/C16H13ClN4O3S/c1-9-3-2-4-11(5-9)21-13(23)6-12(22)14(20-21)15(24)19-16-18-10(7-17)8-25-16/h2-6,8,22H,7H2,1H3,(H,18,19,24)
InChIKeyXKUORUSYJABGOW-UHFFFAOYSA-N
MW376.83 g/mol
LogP2.69
Rot. Bonds4

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

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 108798395) has the molecular formula C16H13ClN4O3S and a molecular weight of 376.83 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID108798395
Molecular FormulaC16H13ClN4O3S
Molecular Weight376.83 g/mol
Exact Mass376.04
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)Nc3nc(CCl)cs3)c(O)cc2=O)c1
InChIInChI=1S/C16H13ClN4O3S/c1-9-3-2-4-11(5-9)21-13(23)6-12(22)14(20-21)15(24)19-16-18-10(7-17)8-25-16/h2-6,8,22H,7H2,1H3,(H,18,19,24)
InChIKeyXKUORUSYJABGOW-UHFFFAOYSA-N
XLogP2.69
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108798592
4-hydroxy-1-(3-methylphenyl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 108809192
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108798308
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108784993
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108798398
4-hydroxy-1-(3-methylphenyl)-6-oxo-N-(2-propan-2-ylphenyl)pyridazine-3-carboxamide
CID 108784965
2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid
CID 108798252
4-hydroxy-1-(3-methylphenyl)-6-oxo-N-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 108798228
2-[[2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]acetyl]amino]acetic acid
CID 108785094
N-(3-butoxypropyl)-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108784989
4-hydroxy-1-(3-methylphenyl)-6-oxo-N-(4-phenoxyphenyl)pyridazine-3-carboxamide
CID 108785020
4-hydroxy-1-(3-methylphenyl)-N-[4-(2-methylpropylsulfamoyl)phenyl]-6-oxopyridazine-3-carboxamide
CID 108798296

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide (CID 108798395) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide is Cc1cccc(-n2nc(C(=O)Nc3nc(CCl)cs3)c(O)cc2=O)c1.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is XKUORUSYJABGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3S/c1-9-3-2-4-11(5-9)21-13(23)6-12(22)14(20-21)15(24)19-16-18-10(7-17)8-25-16/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-(3-methylphenyl)-6-oxopyridazine-3-carboxamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 376.83 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 108798395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).