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

C17H17N3O2S — CID 71655597

IUPAC1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2s1
InChIInChI=1S/C17H17N3O2S/c1-3-18-16(21)20-17-19-13-9-8-11(10-15(13)23-17)12-6-4-5-7-14(12)22-2/h4-10H,3H2,1-2H3,(H2,18,19,20,21)
InChIKeyLGPZTQXZPZVKSU-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.11
Rot. Bonds4

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

1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 71655597) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea
PubChem CID71655597
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2s1
InChIInChI=1S/C17H17N3O2S/c1-3-18-16(21)20-17-19-13-9-8-11(10-15(13)23-17)12-6-4-5-7-14(12)22-2/h4-10H,3H2,1-2H3,(H2,18,19,20,21)
InChIKeyLGPZTQXZPZVKSU-UHFFFAOYSA-N
XLogP4.11
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.11
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-methoxyphenyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea (CID 71655597) is 1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2s1.
What is the InChIKey of 1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is LGPZTQXZPZVKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-18-16(21)20-17-19-13-9-8-11(10-15(13)23-17)12-6-4-5-7-14(12)22-2/h4-10H,3H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 327.41 g/mol, XLogP of 4.11, 4 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-methoxyphenyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71655597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).