[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone

C21H19ClN2O2S — CID 11200377

IUPAC[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccccc1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCC1
InChIInChI=1S/C21H19ClN2O2S/c22-16-9-7-15(8-10-16)20-23-17(14-27-20)13-26-19-6-2-1-5-18(19)21(25)24-11-3-4-12-24/h1-2,5-10,14H,3-4,11-13H2
InChIKeySMZGEEUBHKHSFJ-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.28
Rot. Bonds5

About [2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone

[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 11200377) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is [2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID11200377
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccccc1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCC1
InChIInChI=1S/C21H19ClN2O2S/c22-16-9-7-15(8-10-16)20-23-17(14-27-20)13-26-19-6-2-1-5-18(19)21(25)24-11-3-4-12-24/h1-2,5-10,14H,3-4,11-13H2
InChIKeySMZGEEUBHKHSFJ-UHFFFAOYSA-N
XLogP5.28
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone (CID 11200377) is [2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccccc1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCC1.
What is the InChIKey of [2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is SMZGEEUBHKHSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-16-9-7-15(8-10-16)20-23-17(14-27-20)13-26-19-6-2-1-5-18(19)21(25)24-11-3-4-12-24/h1-2,5-10,14H,3-4,11-13H2.
What are the key properties of [2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone?
[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 398.92 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 11200377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).