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

C20H20N4O3S — CID 7243402

IUPAC1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(N2C[C@@H](NC(=O)Nc3nc4c(C)cccc4s3)CC2=O)cc1
InChIInChI=1S/C20H20N4O3S/c1-12-4-3-5-16-18(12)22-20(28-16)23-19(26)21-13-10-17(25)24(11-13)14-6-8-15(27-2)9-7-14/h3-9,13H,10-11H2,1-2H3,(H2,21,22,23,26)/t13-/m0/s1
InChIKeyDEZYCNIQRMOEIY-ZDUSSCGKSA-N
MW396.47 g/mol
LogP3.54
Rot. Bonds4

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

1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea (PubChem CID 7243402) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea
PubChem CID7243402
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(N2C[C@@H](NC(=O)Nc3nc4c(C)cccc4s3)CC2=O)cc1
InChIInChI=1S/C20H20N4O3S/c1-12-4-3-5-16-18(12)22-20(28-16)23-19(26)21-13-10-17(25)24(11-13)14-6-8-15(27-2)9-7-14/h3-9,13H,10-11H2,1-2H3,(H2,21,22,23,26)/t13-/m0/s1
InChIKeyDEZYCNIQRMOEIY-ZDUSSCGKSA-N
XLogP3.54
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.54
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-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea
CID 7547503
1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546531
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969805
1-(4-methoxyphenyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513873
1-(3-chloro-2-methylphenyl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215331
N-[4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7545434
1-(4-methoxyphenyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513465
1-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 7215355
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 18564184
1-(3-fluoro-4-methylphenyl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564287
1-(2,4-dimethoxyphenyl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244222

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea (CID 7243402) is 1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea is COc1ccc(N2C[C@@H](NC(=O)Nc3nc4c(C)cccc4s3)CC2=O)cc1.
What is the InChIKey of 1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is DEZYCNIQRMOEIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12-4-3-5-16-18(12)22-20(28-16)23-19(26)21-13-10-17(25)24(11-13)14-6-8-15(27-2)9-7-14/h3-9,13H,10-11H2,1-2H3,(H2,21,22,23,26)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea?
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 396.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 7243402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).