4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole

C20H22N2O2S — CID 9171455

IUPAC4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(-c3cc(C)n(C4CC4)c3C)cs2)c1OC
InChIInChI=1S/C20H22N2O2S/c1-12-10-16(13(2)22(12)14-8-9-14)17-11-25-20(21-17)15-6-5-7-18(23-3)19(15)24-4/h5-7,10-11,14H,8-9H2,1-4H3
InChIKeyXALBWRCVMLNYIP-UHFFFAOYSA-N
MW354.48 g/mol
LogP5.25
Rot. Bonds5

About 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole

4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole (PubChem CID 9171455) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole
PubChem CID9171455
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(-c3cc(C)n(C4CC4)c3C)cs2)c1OC
InChIInChI=1S/C20H22N2O2S/c1-12-10-16(13(2)22(12)14-8-9-14)17-11-25-20(21-17)15-6-5-7-18(23-3)19(15)24-4/h5-7,10-11,14H,8-9H2,1-4H3
InChIKeyXALBWRCVMLNYIP-UHFFFAOYSA-N
XLogP5.25
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole (CID 9171455) is 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole is COc1cccc(-c2nc(-c3cc(C)n(C4CC4)c3C)cs2)c1OC.
What is the InChIKey of 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole?
The InChIKey is XALBWRCVMLNYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-12-10-16(13(2)22(12)14-8-9-14)17-11-25-20(21-17)15-6-5-7-18(23-3)19(15)24-4/h5-7,10-11,14H,8-9H2,1-4H3.
What are the key properties of 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole?
4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole has a molecular weight of 354.48 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 9171455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).