N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide

C22H13FN4OS2 — CID 121148662

IUPACN-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1ccc2nsnc2c1
InChIInChI=1S/C22H13FN4OS2/c23-16-7-3-1-5-14(16)22-25-20(12-29-22)15-6-2-4-8-17(15)24-21(28)13-9-10-18-19(11-13)27-30-26-18/h1-12H,(H,24,28)
InChIKeyAJDPKKGBQYDNNU-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.87
Rot. Bonds4

About N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 121148662) has the molecular formula C22H13FN4OS2 and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID121148662
Molecular FormulaC22H13FN4OS2
Molecular Weight432.51 g/mol
Exact Mass432.05
IUPAC NameN-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1ccc2nsnc2c1
InChIInChI=1S/C22H13FN4OS2/c23-16-7-3-1-5-14(16)22-25-20(12-29-22)15-6-2-4-8-17(15)24-21(28)13-9-10-18-19(11-13)27-30-26-18/h1-12H,(H,24,28)
InChIKeyAJDPKKGBQYDNNU-UHFFFAOYSA-N
XLogP5.87
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 798045
2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate
CID 6919302
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]butanamide
CID 90626352
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-6-methoxypyridazine-3-carboxamide
CID 86264886
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,4-dimethoxybenzamide
CID 121148552
3,4-dimethyl-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 90626115
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852
1-(3,4-dichlorophenyl)-3-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]urea
CID 121149602
3-acetamido-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 87043271
N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17313981
3-(2-fluorophenyl)-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121148716
N-(3-fluorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17099097

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 121148662) is N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1ccc2nsnc2c1.
What is the InChIKey of N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is AJDPKKGBQYDNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4OS2/c23-16-7-3-1-5-14(16)22-25-20(12-29-22)15-6-2-4-8-17(15)24-21(28)13-9-10-18-19(11-13)27-30-26-18/h1-12H,(H,24,28).
What are the key properties of N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 121148662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).