1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea

C18H19N3O3S — CID 3229426

IUPAC1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea
SMILESCOCCN(C(=O)Nc1ccc(OC)cc1)c1nc2ccccc2s1
InChIInChI=1S/C18H19N3O3S/c1-23-12-11-21(18-20-15-5-3-4-6-16(15)25-18)17(22)19-13-7-9-14(24-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyBKWNBMRIPRRWHG-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.99
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea

1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea (PubChem CID 3229426) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea
PubChem CID3229426
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea
SMILESCOCCN(C(=O)Nc1ccc(OC)cc1)c1nc2ccccc2s1
InChIInChI=1S/C18H19N3O3S/c1-23-12-11-21(18-20-15-5-3-4-6-16(15)25-18)17(22)19-13-7-9-14(24-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyBKWNBMRIPRRWHG-UHFFFAOYSA-N
XLogP3.99
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea (CID 3229426) is 1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea is COCCN(C(=O)Nc1ccc(OC)cc1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea?
The InChIKey is BKWNBMRIPRRWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-23-12-11-21(18-20-15-5-3-4-6-16(15)25-18)17(22)19-13-7-9-14(24-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,19,22).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea?
1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea has a molecular weight of 357.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 3229426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).