1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea

C22H19FN4O3S2 — CID 20972630

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
SMILESCc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)NCc4ccc(F)cc4)ccc3s2)cc1
InChIInChI=1S/C22H19FN4O3S2/c1-14-2-9-18(10-3-14)32(29,30)27-22-26-19-12-17(8-11-20(19)31-22)25-21(28)24-13-15-4-6-16(23)7-5-15/h2-12H,13H2,1H3,(H,26,27)(H2,24,25,28)
InChIKeyZSXJLAYYRWWMNG-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.87
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea

1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea (PubChem CID 20972630) has the molecular formula C22H19FN4O3S2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
PubChem CID20972630
Molecular FormulaC22H19FN4O3S2
Molecular Weight470.55 g/mol
Exact Mass470.09
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
SMILESCc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)NCc4ccc(F)cc4)ccc3s2)cc1
InChIInChI=1S/C22H19FN4O3S2/c1-14-2-9-18(10-3-14)32(29,30)27-22-26-19-12-17(8-11-20(19)31-22)25-21(28)24-13-15-4-6-16(23)7-5-15/h2-12H,13H2,1H3,(H,26,27)(H2,24,25,28)
InChIKeyZSXJLAYYRWWMNG-UHFFFAOYSA-N
XLogP4.87
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea
CID 46394211
1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
CID 46382121
N-[(4-fluorophenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-thiazole-5-carboxamide
CID 16944816
1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 20972687
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea
CID 46394214
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate
CID 46382497
4-[(4-fluorophenyl)sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 26850932
N-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 25041063
4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46379311
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379293

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea (CID 20972630) is 1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea is Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)NCc4ccc(F)cc4)ccc3s2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea?
The InChIKey is ZSXJLAYYRWWMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S2/c1-14-2-9-18(10-3-14)32(29,30)27-22-26-19-12-17(8-11-20(19)31-22)25-21(28)24-13-15-4-6-16(23)7-5-15/h2-12H,13H2,1H3,(H,26,27)(H2,24,25,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea?
1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea has a molecular weight of 470.55 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea is sourced from PubChem (CID 20972630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).