1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea

C19H21N3O2S — CID 71655600

IUPAC1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea
SMILESCCCOc1ccccc1-c1ccc2nc(NC(=O)NCC)sc2c1
InChIInChI=1S/C19H21N3O2S/c1-3-11-24-16-8-6-5-7-14(16)13-9-10-15-17(12-13)25-19(21-15)22-18(23)20-4-2/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyCLWVQLOCWRTTEC-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.89
Rot. Bonds6

About 1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 71655600) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea
PubChem CID71655600
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea
SMILESCCCOc1ccccc1-c1ccc2nc(NC(=O)NCC)sc2c1
InChIInChI=1S/C19H21N3O2S/c1-3-11-24-16-8-6-5-7-14(16)13-9-10-15-17(12-13)25-19(21-15)22-18(23)20-4-2/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyCLWVQLOCWRTTEC-UHFFFAOYSA-N
XLogP4.89
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea (CID 71655600) is 1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea is CCCOc1ccccc1-c1ccc2nc(NC(=O)NCC)sc2c1.
What is the InChIKey of 1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is CLWVQLOCWRTTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-11-24-16-8-6-5-7-14(16)13-9-10-15-17(12-13)25-19(21-15)22-18(23)20-4-2/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 355.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71655600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).