1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C21H22N4O4S — CID 43969805

IUPAC1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCOc1ccc2nc(NC(=O)NC3CC(=O)N(c4cccc(OC)c4)C3)sc2c1
InChIInChI=1S/C21H22N4O4S/c1-3-29-16-7-8-17-18(11-16)30-21(23-17)24-20(27)22-13-9-19(26)25(12-13)14-5-4-6-15(10-14)28-2/h4-8,10-11,13H,3,9,12H2,1-2H3,(H2,22,23,24,27)
InChIKeyWYOZOZARMPSIAA-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.63
Rot. Bonds6

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 43969805) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID43969805
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCOc1ccc2nc(NC(=O)NC3CC(=O)N(c4cccc(OC)c4)C3)sc2c1
InChIInChI=1S/C21H22N4O4S/c1-3-29-16-7-8-17-18(11-16)30-21(23-17)24-20(27)22-13-9-19(26)25(12-13)14-5-4-6-15(10-14)28-2/h4-8,10-11,13H,3,9,12H2,1-2H3,(H2,22,23,24,27)
InChIKeyWYOZOZARMPSIAA-UHFFFAOYSA-N
XLogP3.63
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546531
1-(1,3-benzothiazol-2-yl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 22583685
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea
CID 7243402
1-(2,6-diethylphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108769810
1-(2,5-dimethoxyphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544528
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120469
(3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 40932407
1-(2,4-dimethoxyphenyl)-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546480
1-cycloheptyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544202
N-[3-[[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 18564245
N-[3-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7544617

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 43969805) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is CCOc1ccc2nc(NC(=O)NC3CC(=O)N(c4cccc(OC)c4)C3)sc2c1.
What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is WYOZOZARMPSIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-29-16-7-8-17-18(11-16)30-21(23-17)24-20(27)22-13-9-19(26)25(12-13)14-5-4-6-15(10-14)28-2/h4-8,10-11,13H,3,9,12H2,1-2H3,(H2,22,23,24,27).
What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 426.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 43969805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).