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

C18H17N3O4S — CID 46539489

IUPACmethyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)C(C)Oc3ccccc3)n2)c[nH]1
InChIInChI=1S/C18H17N3O4S/c1-11(25-13-6-4-3-5-7-13)16(22)21-18-20-15(10-26-18)12-8-14(19-9-12)17(23)24-2/h3-11,19H,1-2H3,(H,20,21,22)
InChIKeyMHCLKFYEUQSDEG-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.33
Rot. Bonds6

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

methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 46539489) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID46539489
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Namemethyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)C(C)Oc3ccccc3)n2)c[nH]1
InChIInChI=1S/C18H17N3O4S/c1-11(25-13-6-4-3-5-7-13)16(22)21-18-20-15(10-26-18)12-8-14(19-9-12)17(23)24-2/h3-11,19H,1-2H3,(H,20,21,22)
InChIKeyMHCLKFYEUQSDEG-UHFFFAOYSA-N
XLogP3.33
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55824924
methyl 4-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119277949
(2R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 51859086
methyl 4-[2-[[2-methyl-3-(methylamino)propanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119702173
(2S)-2-(3-methylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2640444
2-(4-phenylphenoxy)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19197557
N-(4-phenyl-1,3-thiazol-2-yl)-2-(4-propan-2-ylphenoxy)propanamide
CID 108769760
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385621
(2R)-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 9246541
methyl 4-[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 46430847
(2R)-2-phenoxy-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 7920239
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenoxy)propanamide
CID 19203425

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 46539489) is methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)C(C)Oc3ccccc3)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is MHCLKFYEUQSDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-11(25-13-6-4-3-5-7-13)16(22)21-18-20-15(10-26-18)12-8-14(19-9-12)17(23)24-2/h3-11,19H,1-2H3,(H,20,21,22).
What are the key properties of methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 46539489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).