3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea

C21H21N3O2S — CID 166327906

IUPAC3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea
SMILESC#CCN(CC)C(=O)Nc1ccc(-c2nc3ccc(OCC)cc3s2)cc1
InChIInChI=1S/C21H21N3O2S/c1-4-13-24(5-2)21(25)22-16-9-7-15(8-10-16)20-23-18-12-11-17(26-6-3)14-19(18)27-20/h1,7-12,14H,5-6,13H2,2-3H3,(H,22,25)
InChIKeyKKDMLZVMPUXBPS-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.85
Rot. Bonds6

About 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea

3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea (PubChem CID 166327906) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea.

Molecular Properties

Compound Name3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea
PubChem CID166327906
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea
SMILESC#CCN(CC)C(=O)Nc1ccc(-c2nc3ccc(OCC)cc3s2)cc1
InChIInChI=1S/C21H21N3O2S/c1-4-13-24(5-2)21(25)22-16-9-7-15(8-10-16)20-23-18-12-11-17(26-6-3)14-19(18)27-20/h1,7-12,14H,5-6,13H2,2-3H3,(H,22,25)
InChIKeyKKDMLZVMPUXBPS-UHFFFAOYSA-N
XLogP4.85
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea
CID 166207444
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168594942
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1050063
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]cyclopropanecarboxamide
CID 57393591
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea
CID 78969978

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea?
The IUPAC name of 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea (CID 166327906) is 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea.
What is the SMILES notation for 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea?
The canonical SMILES for 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea is C#CCN(CC)C(=O)Nc1ccc(-c2nc3ccc(OCC)cc3s2)cc1.
What is the InChIKey of 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea?
The InChIKey is KKDMLZVMPUXBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-4-13-24(5-2)21(25)22-16-9-7-15(8-10-16)20-23-18-12-11-17(26-6-3)14-19(18)27-20/h1,7-12,14H,5-6,13H2,2-3H3,(H,22,25).
What are the key properties of 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea?
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea has a molecular weight of 379.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea is sourced from PubChem (CID 166327906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).