1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea

C23H22N4O3S — CID 141016990

IUPAC1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC(=O)CC2c2nccs2)cc1
InChIInChI=1S/C23H22N4O3S/c1-15-4-2-3-5-19(15)26-23(30)25-17-8-6-16(7-9-17)12-21(29)27-14-18(28)13-20(27)22-24-10-11-31-22/h2-11,20H,12-14H2,1H3,(H2,25,26,30)
InChIKeyXKVGJPOOTJMEFP-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.18
Rot. Bonds5

About 1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea

1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea (PubChem CID 141016990) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea
PubChem CID141016990
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC(=O)CC2c2nccs2)cc1
InChIInChI=1S/C23H22N4O3S/c1-15-4-2-3-5-19(15)26-23(30)25-17-8-6-16(7-9-17)12-21(29)27-14-18(28)13-20(27)22-24-10-11-31-22/h2-11,20H,12-14H2,1H3,(H2,25,26,30)
InChIKeyXKVGJPOOTJMEFP-UHFFFAOYSA-N
XLogP4.18
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea (CID 141016990) is 1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC(=O)CC2c2nccs2)cc1.
What is the InChIKey of 1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea?
The InChIKey is XKVGJPOOTJMEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-4-2-3-5-19(15)26-23(30)25-17-8-6-16(7-9-17)12-21(29)27-14-18(28)13-20(27)22-24-10-11-31-22/h2-11,20H,12-14H2,1H3,(H2,25,26,30).
What are the key properties of 1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea?
1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea has a molecular weight of 434.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[4-[2-oxo-2-[4-oxo-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]phenyl]urea is sourced from PubChem (CID 141016990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).