3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea

C14H19N3O3S — CID 95133735

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
SMILESCOC[C@@H](O)CN(C)C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C14H19N3O3S/c1-17(8-10(18)9-20-2)14(19)15-7-13-16-11-5-3-4-6-12(11)21-13/h3-6,10,18H,7-9H2,1-2H3,(H,15,19)/t10-/m0/s1
InChIKeyPWSJHKNZRXLTAG-JTQLQIEISA-N
MW309.39 g/mol
LogP1.45
Rot. Bonds6

About 3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea

3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea (PubChem CID 95133735) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
PubChem CID95133735
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
SMILESCOC[C@@H](O)CN(C)C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C14H19N3O3S/c1-17(8-10(18)9-20-2)14(19)15-7-13-16-11-5-3-4-6-12(11)21-13/h3-6,10,18H,7-9H2,1-2H3,(H,15,19)/t10-/m0/s1
InChIKeyPWSJHKNZRXLTAG-JTQLQIEISA-N
XLogP1.45
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 36900446
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)acetamide
CID 103601969
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33421773
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
1-[(2R)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea
CID 95133717
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea
CID 83120994
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea (CID 95133735) is 3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea is COC[C@@H](O)CN(C)C(=O)NCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea?
The InChIKey is PWSJHKNZRXLTAG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-17(8-10(18)9-20-2)14(19)15-7-13-16-11-5-3-4-6-12(11)21-13/h3-6,10,18H,7-9H2,1-2H3,(H,15,19)/t10-/m0/s1.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea?
3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea has a molecular weight of 309.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea is sourced from PubChem (CID 95133735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).