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

C18H19N3O3S — CID 71655729

IUPAC1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea
SMILESCOc1ccccc1-c1ccc2nc(NC(=O)NCCCO)sc2c1
InChIInChI=1S/C18H19N3O3S/c1-24-15-6-3-2-5-13(15)12-7-8-14-16(11-12)25-18(20-14)21-17(23)19-9-4-10-22/h2-3,5-8,11,22H,4,9-10H2,1H3,(H2,19,20,21,23)
InChIKeyGVRAUEHOCQAFTM-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.48
Rot. Bonds6

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

1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 71655729) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea
PubChem CID71655729
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea
SMILESCOc1ccccc1-c1ccc2nc(NC(=O)NCCCO)sc2c1
InChIInChI=1S/C18H19N3O3S/c1-24-15-6-3-2-5-13(15)12-7-8-14-16(11-12)25-18(20-14)21-17(23)19-9-4-10-22/h2-3,5-8,11,22H,4,9-10H2,1H3,(H2,19,20,21,23)
InChIKeyGVRAUEHOCQAFTM-UHFFFAOYSA-N
XLogP3.48
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Hydroxyethyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea
CID 71655728
1-[6-(2-Methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 71655730
1-Cyclohexyl-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
CID 750421
N-benzyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 5018499
1-Ethyl-3-(6-(2-methoxyphenyl)benzo[d]thiazol-2-yl)urea
CID 71655597
Bcr-Abl Inhibitor 9b
CID 71655598
1-[6-(4-Amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 71655666
1-Ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 71655668
1-[6-(2-Methoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71655669
1-[6-(2-Ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71655731
1-[6-(2-Ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 71655732
1-[6-(2-Ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea
CID 71655733

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea (CID 71655729) is 1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea is COc1ccccc1-c1ccc2nc(NC(=O)NCCCO)sc2c1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is GVRAUEHOCQAFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-24-15-6-3-2-5-13(15)12-7-8-14-16(11-12)25-18(20-14)21-17(23)19-9-4-10-22/h2-3,5-8,11,22H,4,9-10H2,1H3,(H2,19,20,21,23).
What are the key properties of 1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea?
1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 357.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71655729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).