1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea

C21H23N3O3S — CID 86663999

IUPAC1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESC=C(OCC)c1cc(OCc2ccccc2)cc2nc(NC(=O)NCC)sc12
InChIInChI=1S/C21H23N3O3S/c1-4-22-20(25)24-21-23-18-12-16(27-13-15-9-7-6-8-10-15)11-17(19(18)28-21)14(3)26-5-2/h6-12H,3-5,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyRQFQSJLSGLLQLT-UHFFFAOYSA-N
MW397.50 g/mol
LogP5.02
Rot. Bonds8

About 1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea

1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 86663999) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID86663999
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESC=C(OCC)c1cc(OCc2ccccc2)cc2nc(NC(=O)NCC)sc12
InChIInChI=1S/C21H23N3O3S/c1-4-22-20(25)24-21-23-18-12-16(27-13-15-9-7-6-8-10-15)11-17(19(18)28-21)14(3)26-5-2/h6-12H,3-5,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyRQFQSJLSGLLQLT-UHFFFAOYSA-N
XLogP5.02
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-(5-butoxy-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 87276227
[2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 86664003
[2-(ethylcarbamoylamino)-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 87222480
1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082538
1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121080904
[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 59603077
1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea
CID 123556346
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
CID 87276180
CID 87276180
1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate
CID 160891760
ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate
CID 163508236
ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate
CID 141463276

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea (CID 86663999) is 1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea is C=C(OCC)c1cc(OCc2ccccc2)cc2nc(NC(=O)NCC)sc12.
What is the InChIKey of 1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is RQFQSJLSGLLQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-22-20(25)24-21-23-18-12-16(27-13-15-9-7-6-8-10-15)11-17(19(18)28-21)14(3)26-5-2/h6-12H,3-5,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 397.50 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 86663999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).