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

C23H22N4O4S2 — CID 46382121

IUPAC1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2c1
InChIInChI=1S/C23H22N4O4S2/c1-3-31-20-7-5-4-6-18(20)25-22(28)24-16-10-13-21-19(14-16)26-23(32-21)27-33(29,30)17-11-8-15(2)9-12-17/h4-14H,3H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyPTCWCDRSUGWQCS-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.45
Rot. Bonds7

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

1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea (PubChem CID 46382121) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
PubChem CID46382121
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2c1
InChIInChI=1S/C23H22N4O4S2/c1-3-31-20-7-5-4-6-18(20)25-22(28)24-16-10-13-21-19(14-16)26-23(32-21)27-33(29,30)17-11-8-15(2)9-12-17/h4-14H,3H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyPTCWCDRSUGWQCS-UHFFFAOYSA-N
XLogP5.45
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382510
1-(2-ethoxyphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 2209483
1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
CID 20972630
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea
CID 46394211
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea
CID 46394214
1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382498
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate
CID 46382497
1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297608
1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 20972687
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379293

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea (CID 46382121) is 1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea is CCOc1ccccc1NC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2c1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea?
The InChIKey is PTCWCDRSUGWQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-3-31-20-7-5-4-6-18(20)25-22(28)24-16-10-13-21-19(14-16)26-23(32-21)27-33(29,30)17-11-8-15(2)9-12-17/h4-14H,3H2,1-2H3,(H,26,27)(H2,24,25,28).
What are the key properties of 1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea?
1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea has a molecular weight of 482.59 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea is sourced from PubChem (CID 46382121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).