methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H20N2O3S — CID 8962450

IUPACmethyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2nc(-c3ccc(OC)cc3)sc2C)c1C
InChIInChI=1S/C19H20N2O3S/c1-10-15(19(22)24-5)11(2)20-16(10)17-12(3)25-18(21-17)13-6-8-14(23-4)9-7-13/h6-9,20H,1-5H3
InChIKeyAJJBAGSDDXQUGK-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.53
Rot. Bonds4

About methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8962450) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8962450
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Namemethyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2nc(-c3ccc(OC)cc3)sc2C)c1C
InChIInChI=1S/C19H20N2O3S/c1-10-15(19(22)24-5)11(2)20-16(10)17-12(3)25-18(21-17)13-6-8-14(23-4)9-7-13/h6-9,20H,1-5H3
InChIKeyAJJBAGSDDXQUGK-UHFFFAOYSA-N
XLogP4.53
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8962450) is methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(-c2nc(-c3ccc(OC)cc3)sc2C)c1C.
What is the InChIKey of methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is AJJBAGSDDXQUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-10-15(19(22)24-5)11(2)20-16(10)17-12(3)25-18(21-17)13-6-8-14(23-4)9-7-13/h6-9,20H,1-5H3.
What are the key properties of methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8962450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).