1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea

C17H17N3O2S — CID 41328325

IUPAC1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
SMILESCc1ccc(OCCNC(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H17N3O2S/c1-12-6-8-13(9-7-12)22-11-10-18-16(21)20-17-19-14-4-2-3-5-15(14)23-17/h2-9H,10-11H2,1H3,(H2,18,19,20,21)
InChIKeyIFWPXVDMQOTVKZ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.81
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea

1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea (PubChem CID 41328325) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
PubChem CID41328325
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
SMILESCc1ccc(OCCNC(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H17N3O2S/c1-12-6-8-13(9-7-12)22-11-10-18-16(21)20-17-19-14-4-2-3-5-15(14)23-17/h2-9H,10-11H2,1H3,(H2,18,19,20,21)
InChIKeyIFWPXVDMQOTVKZ-UHFFFAOYSA-N
XLogP3.81
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide
CID 35503924
1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
CID 59228635
1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86836959
1-[2-(4-methoxyphenoxy)ethyl]-3-(4-methylphenyl)urea
CID 51244378
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-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881442

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea (CID 41328325) is 1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea is Cc1ccc(OCCNC(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea?
The InChIKey is IFWPXVDMQOTVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-12-6-8-13(9-7-12)22-11-10-18-16(21)20-17-19-14-4-2-3-5-15(14)23-17/h2-9H,10-11H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea has a molecular weight of 327.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea is sourced from PubChem (CID 41328325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).