1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea

C17H27N3O4SSi — CID 59228635

IUPAC1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
SMILESCCO[Si](CCCNC(=O)Nc1nc2ccccc2s1)(OCC)OCC
InChIInChI=1S/C17H27N3O4SSi/c1-4-22-26(23-5-2,24-6-3)13-9-12-18-16(21)20-17-19-14-10-7-8-11-15(14)25-17/h7-8,10-11H,4-6,9,12-13H2,1-3H3,(H2,18,19,20,21)
InChIKeyMOOUJIPOWOWLRA-UHFFFAOYSA-N
MW397.57 g/mol
LogP3.86
Rot. Bonds11

About 1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea

1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea (PubChem CID 59228635) has the molecular formula C17H27N3O4SSi and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
PubChem CID59228635
Molecular FormulaC17H27N3O4SSi
Molecular Weight397.57 g/mol
Exact Mass397.15
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
SMILESCCO[Si](CCCNC(=O)Nc1nc2ccccc2s1)(OCC)OCC
InChIInChI=1S/C17H27N3O4SSi/c1-4-22-26(23-5-2,24-6-3)13-9-12-18-16(21)20-17-19-14-10-7-8-11-15(14)25-17/h7-8,10-11H,4-6,9,12-13H2,1-3H3,(H2,18,19,20,21)
InChIKeyMOOUJIPOWOWLRA-UHFFFAOYSA-N
XLogP3.86
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea
CID 51135284
1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 41328325
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721
1-(1,3-benzothiazol-2-yl)-3-(2,2-diethoxy-2-pyridin-2-ylethyl)urea
CID 86819925
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
1-(1,3-benzothiazol-2-yl)-3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]urea
CID 91511220
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea (CID 59228635) is 1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea is CCO[Si](CCCNC(=O)Nc1nc2ccccc2s1)(OCC)OCC.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea?
The InChIKey is MOOUJIPOWOWLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4SSi/c1-4-22-26(23-5-2,24-6-3)13-9-12-18-16(21)20-17-19-14-10-7-8-11-15(14)25-17/h7-8,10-11H,4-6,9,12-13H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea?
1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea has a molecular weight of 397.57 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea is sourced from PubChem (CID 59228635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).