1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea

C14H19N3O4S2 — CID 71843044

IUPAC1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
SMILESCCCS(=O)(=O)c1nc2ccc(NC(=O)NCCOC)cc2s1
InChIInChI=1S/C14H19N3O4S2/c1-3-8-23(19,20)14-17-11-5-4-10(9-12(11)22-14)16-13(18)15-6-7-21-2/h4-5,9H,3,6-8H2,1-2H3,(H2,15,16,18)
InChIKeyJPPNMFDUHOOYSY-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.25
Rot. Bonds7

About 1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea

1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea (PubChem CID 71843044) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
PubChem CID71843044
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC Name1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
SMILESCCCS(=O)(=O)c1nc2ccc(NC(=O)NCCOC)cc2s1
InChIInChI=1S/C14H19N3O4S2/c1-3-8-23(19,20)14-17-11-5-4-10(9-12(11)22-14)16-13(18)15-6-7-21-2/h4-5,9H,3,6-8H2,1-2H3,(H2,15,16,18)
InChIKeyJPPNMFDUHOOYSY-UHFFFAOYSA-N
XLogP2.25
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843046
1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 45497112
1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea
CID 86856044
1-(3,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47135210
1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843036
2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile
CID 168544251
2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide
CID 50840238
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)urea
CID 47194731
1-(3-ethoxy-4-methylphenyl)-3-(2-methoxyethyl)urea
CID 56824215
4-(2-methoxyethylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599690
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83288085

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea (CID 71843044) is 1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea is CCCS(=O)(=O)c1nc2ccc(NC(=O)NCCOC)cc2s1.
What is the InChIKey of 1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is JPPNMFDUHOOYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-3-8-23(19,20)14-17-11-5-4-10(9-12(11)22-14)16-13(18)15-6-7-21-2/h4-5,9H,3,6-8H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea?
1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 357.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 71843044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).