[1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C24H22N2O4S — CID 164614574

IUPAC[1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3ccc(C)cc3)cc2-c2nccs2)cc(OC)c1OC
InChIInChI=1S/C24H22N2O4S/c1-15-5-7-17(8-6-15)26-13-18(19(14-26)24-25-9-10-31-24)22(27)16-11-20(28-2)23(30-4)21(12-16)29-3/h5-14H,1-4H3
InChIKeyZTWBKXFYORJVPB-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.17
Rot. Bonds7

About [1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 164614574) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is [1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID164614574
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name[1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3ccc(C)cc3)cc2-c2nccs2)cc(OC)c1OC
InChIInChI=1S/C24H22N2O4S/c1-15-5-7-17(8-6-15)26-13-18(19(14-26)24-25-9-10-31-24)22(27)16-11-20(28-2)23(30-4)21(12-16)29-3/h5-14H,1-4H3
InChIKeyZTWBKXFYORJVPB-UHFFFAOYSA-N
XLogP5.17
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 164614574) is [1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cn(-c3ccc(C)cc3)cc2-c2nccs2)cc(OC)c1OC.
What is the InChIKey of [1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is ZTWBKXFYORJVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-15-5-7-17(8-6-15)26-13-18(19(14-26)24-25-9-10-31-24)22(27)16-11-20(28-2)23(30-4)21(12-16)29-3/h5-14H,1-4H3.
What are the key properties of [1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 434.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-4-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 164614574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).