1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea

C15H14ClFN4O3S — CID 122244056

IUPAC1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea
SMILESCN1c2cc(F)c(NC(=O)Nc3ccccc3Cl)cc2N(C)S1(=O)=O
InChIInChI=1S/C15H14ClFN4O3S/c1-20-13-7-10(17)12(8-14(13)21(2)25(20,23)24)19-15(22)18-11-6-4-3-5-9(11)16/h3-8H,1-2H3,(H2,18,19,22)
InChIKeyZAZIEEJYULTWOA-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.25
Rot. Bonds2

About 1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea

1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea (PubChem CID 122244056) has the molecular formula C15H14ClFN4O3S and a molecular weight of 384.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea
PubChem CID122244056
Molecular FormulaC15H14ClFN4O3S
Molecular Weight384.82 g/mol
Exact Mass384.05
IUPAC Name1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea
SMILESCN1c2cc(F)c(NC(=O)Nc3ccccc3Cl)cc2N(C)S1(=O)=O
InChIInChI=1S/C15H14ClFN4O3S/c1-20-13-7-10(17)12(8-14(13)21(2)25(20,23)24)19-15(22)18-11-6-4-3-5-9(11)16/h3-8H,1-2H3,(H2,18,19,22)
InChIKeyZAZIEEJYULTWOA-UHFFFAOYSA-N
XLogP3.25
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-fluoro-4-methylphenyl)-3-(2-chlorophenyl)urea
CID 169075145
1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea
CID 122244058
N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)thiophene-2-carboxamide
CID 122244007
N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-2-methylsulfanylpyridine-3-carboxamide
CID 122244042
1-(2-chlorophenyl)-3-(4-ethyl-3-fluorophenyl)urea
CID 71013470
1-(2-chlorophenyl)-3-(2,3-dichlorophenyl)urea
CID 5174981
1-(2-amino-4-bromophenyl)-3-(2-chlorophenyl)urea
CID 43544038
1-(4-amino-2-chlorophenyl)-3-(2-chlorophenyl)urea
CID 43544026
1-(2-chlorophenyl)-3-(2-cyano-3-fluorophenyl)urea
CID 43580526
1-(5-amino-2-chlorophenyl)-3-(2-chlorophenyl)urea
CID 43551327
1-(4-amino-2-chlorophenyl)-3-(2-fluorophenyl)urea
CID 16771122
1-(3-bromophenyl)-3-(2-chlorophenyl)urea
CID 43398005

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea?
The IUPAC name of 1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea (CID 122244056) is 1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea is CN1c2cc(F)c(NC(=O)Nc3ccccc3Cl)cc2N(C)S1(=O)=O.
What is the InChIKey of 1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea?
The InChIKey is ZAZIEEJYULTWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O3S/c1-20-13-7-10(17)12(8-14(13)21(2)25(20,23)24)19-15(22)18-11-6-4-3-5-9(11)16/h3-8H,1-2H3,(H2,18,19,22).
What are the key properties of 1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea?
1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea has a molecular weight of 384.82 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea is sourced from PubChem (CID 122244056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).