1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea

C19H22N4O4S2 — CID 46394214

IUPAC1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea
SMILESCCOCCCNC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1
InChIInChI=1S/C19H22N4O4S2/c1-2-27-12-6-11-20-18(24)21-14-9-10-17-16(13-14)22-19(28-17)23-29(25,26)15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyLYFDGQWHEPIHDT-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.65
Rot. Bonds9

About 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea

1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea (PubChem CID 46394214) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea
PubChem CID46394214
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea
SMILESCCOCCCNC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1
InChIInChI=1S/C19H22N4O4S2/c1-2-27-12-6-11-20-18(24)21-14-9-10-17-16(13-14)22-19(28-17)23-29(25,26)15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyLYFDGQWHEPIHDT-UHFFFAOYSA-N
XLogP3.65
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea
CID 167223488
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-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]acetamide
CID 20971886
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550
1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
CID 20972630
ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate
CID 46385400
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea
CID 46382570
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
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 46382534
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
CID 20931027

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea?
The IUPAC name of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea (CID 46394214) is 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea.
What is the SMILES notation for 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea?
The canonical SMILES for 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea is CCOCCCNC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1.
What is the InChIKey of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea?
The InChIKey is LYFDGQWHEPIHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-2-27-12-6-11-20-18(24)21-14-9-10-17-16(13-14)22-19(28-17)23-29(25,26)15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,22,23)(H2,20,21,24).
What are the key properties of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea?
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea has a molecular weight of 434.54 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea is sourced from PubChem (CID 46394214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).