1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C20H20N4O3S — CID 7546531

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)Nc3nc4ccccc4s3)CC2=O)cc1
InChIInChI=1S/C20H20N4O3S/c1-2-27-15-9-7-14(8-10-15)24-12-13(11-18(24)25)21-19(26)23-20-22-16-5-3-4-6-17(16)28-20/h3-10,13H,2,11-12H2,1H3,(H2,21,22,23,26)/t13-/m0/s1
InChIKeyAKIWVQLYZAMDGM-ZDUSSCGKSA-N
MW396.47 g/mol
LogP3.62
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea

1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7546531) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7546531
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)Nc3nc4ccccc4s3)CC2=O)cc1
InChIInChI=1S/C20H20N4O3S/c1-2-27-15-9-7-14(8-10-15)24-12-13(11-18(24)25)21-19(26)23-20-22-16-5-3-4-6-17(16)28-20/h3-10,13H,2,11-12H2,1H3,(H2,21,22,23,26)/t13-/m0/s1
InChIKeyAKIWVQLYZAMDGM-ZDUSSCGKSA-N
XLogP3.62
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 22583685
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969805
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea
CID 7243402
1-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-methyl-2-pyridinyl)urea
CID 16801441
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505
1-(2,3-dimethylphenyl)-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546445
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 7546263
2-(4-ethoxyphenoxy)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7546892
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 7255321
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971034
1-(2,3-dichlorophenyl)-3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970048

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7546531) is 1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is CCOc1ccc(N2C[C@@H](NC(=O)Nc3nc4ccccc4s3)CC2=O)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is AKIWVQLYZAMDGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-2-27-15-9-7-14(8-10-15)24-12-13(11-18(24)25)21-19(26)23-20-22-16-5-3-4-6-17(16)28-20/h3-10,13H,2,11-12H2,1H3,(H2,21,22,23,26)/t13-/m0/s1.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 396.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7546531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).