1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

C14H16N4O2S — CID 47018268

IUPAC1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCC(=O)N1CCCC1)Nc1nc2ccccc2s1
InChIInChI=1S/C14H16N4O2S/c19-12(18-7-3-4-8-18)9-15-13(20)17-14-16-10-5-1-2-6-11(10)21-14/h1-2,5-6H,3-4,7-9H2,(H2,15,16,17,20)
InChIKeyXYQPVOBXTDVSFM-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.04
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (PubChem CID 47018268) has the molecular formula C14H16N4O2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
PubChem CID47018268
Molecular FormulaC14H16N4O2S
Molecular Weight304.37 g/mol
Exact Mass304.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCC(=O)N1CCCC1)Nc1nc2ccccc2s1
InChIInChI=1S/C14H16N4O2S/c19-12(18-7-3-4-8-18)9-15-13(20)17-14-16-10-5-1-2-6-11(10)21-14/h1-2,5-6H,3-4,7-9H2,(H2,15,16,17,20)
InChIKeyXYQPVOBXTDVSFM-UHFFFAOYSA-N
XLogP2.04
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 112683781
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 8882198
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110912916
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea
CID 27190983
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
N-(1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60527440
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
1-[2-(azepan-1-yl)-2-oxoethyl]-3-phenylurea
CID 24583495
1-(1,3-benzothiazol-2-yl)-3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]urea
CID 91511220

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (CID 47018268) is 1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is O=C(NCC(=O)N1CCCC1)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is XYQPVOBXTDVSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-12(18-7-3-4-8-18)9-15-13(20)17-14-16-10-5-1-2-6-11(10)21-14/h1-2,5-6H,3-4,7-9H2,(H2,15,16,17,20).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 304.37 g/mol, XLogP of 2.04, 3 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-oxo-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 47018268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).