N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide

C22H15ClFN9O3S3 — CID 135958503

IUPACN-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(=S)Nc2nc3cc(Cl)c(F)cc3s2)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ccncn2)cc1
InChIInChI=1S/C22H15ClFN9O3S3/c1-11-19(30-29-12-2-4-13(5-3-12)39(35,36)32-18-6-7-25-10-26-18)20(34)33(31-11)22(37)28-21-27-16-8-14(23)15(24)9-17(16)38-21/h2-10,31H,1H3,(H,25,26,32)(H,27,28,37)/b30-29+
InChIKeyHWUVHACICRMHAF-QVIHXGFCSA-N
MW604.07 g/mol
LogP5.14
Rot. Bonds6

About N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide

N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide (PubChem CID 135958503) has the molecular formula C22H15ClFN9O3S3 and a molecular weight of 604.07 g/mol. Its IUPAC name is N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide
PubChem CID135958503
Molecular FormulaC22H15ClFN9O3S3
Molecular Weight604.07 g/mol
Exact Mass603.01
IUPAC NameN-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(=S)Nc2nc3cc(Cl)c(F)cc3s2)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ccncn2)cc1
InChIInChI=1S/C22H15ClFN9O3S3/c1-11-19(30-29-12-2-4-13(5-3-12)39(35,36)32-18-6-7-25-10-26-18)20(34)33(31-11)22(37)28-21-27-16-8-14(23)15(24)9-17(16)38-21/h2-10,31H,1H3,(H,25,26,32)(H,27,28,37)/b30-29+
InChIKeyHWUVHACICRMHAF-QVIHXGFCSA-N
XLogP5.14
TPSA159.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.07
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 137042855
5-methyl-4-[[4-(1,2-oxazol-3-ylsulfamoyl)phenyl]diazenyl]-3-oxo-1H-pyrazole-2-carboxamide
CID 135415653
4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 137117464
5-methyl-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazole-2-carboximidamide
CID 135502097
1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea
CID 21008700
N-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 25041063
4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135686847
N-[4-(pyrimidin-4-ylsulfamoyl)phenyl]acetamide
CID 121014999
5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
CID 3743456
4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135565183
4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 136857488
[amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid
CID 135402672

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide?
The IUPAC name of N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide (CID 135958503) is N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide?
The canonical SMILES for N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(=S)Nc2nc3cc(Cl)c(F)cc3s2)c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ccncn2)cc1.
What is the InChIKey of N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide?
The InChIKey is HWUVHACICRMHAF-QVIHXGFCSA-N. The full InChI is InChI=1S/C22H15ClFN9O3S3/c1-11-19(30-29-12-2-4-13(5-3-12)39(35,36)32-18-6-7-25-10-26-18)20(34)33(31-11)22(37)28-21-27-16-8-14(23)15(24)9-17(16)38-21/h2-10,31H,1H3,(H,25,26,32)(H,27,28,37)/b30-29+.
What are the key properties of N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide?
N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide has a molecular weight of 604.07 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-4-[[4-(pyrimidin-4-ylsulfamoyl)phenyl]diazenyl]-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 135958503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).