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

C18H18N2O3S — CID 8962447

IUPACmethyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2csc(-c3ccc(OC)cc3)n2)c1C
InChIInChI=1S/C18H18N2O3S/c1-10-15(18(21)23-4)11(2)19-16(10)14-9-24-17(20-14)12-5-7-13(22-3)8-6-12/h5-9,19H,1-4H3
InChIKeyMKJYUBXEFCVBTJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.22
Rot. Bonds4

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

methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8962447) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8962447
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2csc(-c3ccc(OC)cc3)n2)c1C
InChIInChI=1S/C18H18N2O3S/c1-10-15(18(21)23-4)11(2)19-16(10)14-9-24-17(20-14)12-5-7-13(22-3)8-6-12/h5-9,19H,1-4H3
InChIKeyMKJYUBXEFCVBTJ-UHFFFAOYSA-N
XLogP4.22
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone
CID 8891147
methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9232207
1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 8964900
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid
CID 51115526
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235569
2-(4-methoxyphenyl)-4-phenyl-1,3-thiazole;hydrobromide
CID 171114672
N-[4-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 9330105
methyl 2,4-dimethyl-5-[5-methyl-2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate
CID 4846044
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46611468
2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 6933840
N-[[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 17464665

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8962447) is methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(-c2csc(-c3ccc(OC)cc3)n2)c1C.
What is the InChIKey of methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MKJYUBXEFCVBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-10-15(18(21)23-4)11(2)19-16(10)14-9-24-17(20-14)12-5-7-13(22-3)8-6-12/h5-9,19H,1-4H3.
What are the key properties of methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 4.22, 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)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8962447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).