1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea

C23H22N4O3S2 — CID 46382482

IUPAC1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4ccc(C)cc4C)cc3s2)cc1
InChIInChI=1S/C23H22N4O3S2/c1-14-4-8-18(9-5-14)32(29,30)27-23-26-20-11-7-17(13-21(20)31-23)24-22(28)25-19-10-6-15(2)12-16(19)3/h4-13H,1-3H3,(H,26,27)(H2,24,25,28)
InChIKeyXBHHJKOYCQUBSA-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.67
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea

1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea (PubChem CID 46382482) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
PubChem CID46382482
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4ccc(C)cc4C)cc3s2)cc1
InChIInChI=1S/C23H22N4O3S2/c1-14-4-8-18(9-5-14)32(29,30)27-23-26-20-11-7-17(13-21(20)31-23)24-22(28)25-19-10-6-15(2)12-16(19)3/h4-13H,1-3H3,(H,26,27)(H2,24,25,28)
InChIKeyXBHHJKOYCQUBSA-UHFFFAOYSA-N
XLogP5.67
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 20972687
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate
CID 46382497
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
3,5-dimethoxy-N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291148
1-(2,4-dimethylphenyl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]urea
CID 134105660
N-[6-[(2,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325788
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 20930931
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide
CID 46291162
1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
CID 46382121
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 46382534

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea (CID 46382482) is 1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea is Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Nc4ccc(C)cc4C)cc3s2)cc1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?
The InChIKey is XBHHJKOYCQUBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-14-4-8-18(9-5-14)32(29,30)27-23-26-20-11-7-17(13-21(20)31-23)24-22(28)25-19-10-6-15(2)12-16(19)3/h4-13H,1-3H3,(H,26,27)(H2,24,25,28).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea has a molecular weight of 466.59 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 46382482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).