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

C18H18N2O2S — CID 8851075

IUPACmethyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2nc(-c3ccccc3)sc2C)c1C
InChIInChI=1S/C18H18N2O2S/c1-10-14(18(21)22-4)11(2)19-15(10)16-12(3)23-17(20-16)13-8-6-5-7-9-13/h5-9,19H,1-4H3
InChIKeyGDMDZTYSMUTLRI-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.52
Rot. Bonds3

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

methyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate (PubChem CID 8851075) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate
PubChem CID8851075
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Namemethyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2nc(-c3ccccc3)sc2C)c1C
InChIInChI=1S/C18H18N2O2S/c1-10-14(18(21)22-4)11(2)19-15(10)16-12(3)23-17(20-16)13-8-6-5-7-9-13/h5-9,19H,1-4H3
InChIKeyGDMDZTYSMUTLRI-UHFFFAOYSA-N
XLogP4.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate (CID 8851075) is methyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(-c2nc(-c3ccccc3)sc2C)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate?
The InChIKey is GDMDZTYSMUTLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-10-14(18(21)22-4)11(2)19-15(10)16-12(3)23-17(20-16)13-8-6-5-7-9-13/h5-9,19H,1-4H3.
What are the key properties of methyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8851075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).