1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea

C17H15F2N3O3S2 — CID 83280696

IUPAC1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
SMILESCC(C)S(=O)(=O)c1nc2ccc(NC(=O)Nc3cc(F)ccc3F)cc2s1
InChIInChI=1S/C17H15F2N3O3S2/c1-9(2)27(24,25)17-22-13-6-4-11(8-15(13)26-17)20-16(23)21-14-7-10(18)3-5-12(14)19/h3-9H,1-2H3,(H2,20,21,23)
InChIKeyCHKSBVAXMZJQGR-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.40
Rot. Bonds4

About 1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea

1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea (PubChem CID 83280696) has the molecular formula C17H15F2N3O3S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
PubChem CID83280696
Molecular FormulaC17H15F2N3O3S2
Molecular Weight411.46 g/mol
Exact Mass411.05
IUPAC Name1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
SMILESCC(C)S(=O)(=O)c1nc2ccc(NC(=O)Nc3cc(F)ccc3F)cc2s1
InChIInChI=1S/C17H15F2N3O3S2/c1-9(2)27(24,25)17-22-13-6-4-11(8-15(13)26-17)20-16(23)21-14-7-10(18)3-5-12(14)19/h3-9H,1-2H3,(H2,20,21,23)
InChIKeyCHKSBVAXMZJQGR-UHFFFAOYSA-N
XLogP4.40
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83288085
1-(2,6-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843039
1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83289324
1-(3-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83287784
1-cyclohexyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843041
1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843036
3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol
CID 168595171
1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea
CID 46381187
1-[4-(1-aminoethyl)phenyl]-3-(2,5-difluorophenyl)urea
CID 61340178
2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide
CID 50840032
1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843046
1-(3-bromophenyl)-3-(2,5-difluorophenyl)urea
CID 3468982

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea (CID 83280696) is 1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea is CC(C)S(=O)(=O)c1nc2ccc(NC(=O)Nc3cc(F)ccc3F)cc2s1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is CHKSBVAXMZJQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3S2/c1-9(2)27(24,25)17-22-13-6-4-11(8-15(13)26-17)20-16(23)21-14-7-10(18)3-5-12(14)19/h3-9H,1-2H3,(H2,20,21,23).
What are the key properties of 1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 411.46 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 83280696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).