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

C17H14IN3O4S — CID 55548975

IUPACmethyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)COc3ccc(I)cc3)n2)c[nH]1
InChIInChI=1S/C17H14IN3O4S/c1-24-16(23)13-6-10(7-19-13)14-9-26-17(20-14)21-15(22)8-25-12-4-2-11(18)3-5-12/h2-7,9,19H,8H2,1H3,(H,20,21,22)
InChIKeyGOKRGVMLIAPPSG-UHFFFAOYSA-N
MW483.29 g/mol
LogP3.55
Rot. Bonds6

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

methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 55548975) has the molecular formula C17H14IN3O4S and a molecular weight of 483.29 g/mol. Its IUPAC name is methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID55548975
Molecular FormulaC17H14IN3O4S
Molecular Weight483.29 g/mol
Exact Mass482.97
IUPAC Namemethyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)COc3ccc(I)cc3)n2)c[nH]1
InChIInChI=1S/C17H14IN3O4S/c1-24-16(23)13-6-10(7-19-13)14-9-26-17(20-14)21-15(22)8-25-12-4-2-11(18)3-5-12/h2-7,9,19H,8H2,1H3,(H,20,21,22)
InChIKeyGOKRGVMLIAPPSG-UHFFFAOYSA-N
XLogP3.55
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47019644
methyl 4-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 86991183
methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119702153
2-(4-ethylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19196482
2-(4-methoxyphenoxy)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)acetamide
CID 7917274
methyl 4-[2-[(1-aminocyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702148
methyl 4-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119277949
N-[4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 9100810
methyl 4-[2-[(2-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 71943404
methyl 4-[2-[(2-pyrrolidin-2-ylacetyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702186
methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55651520
methyl 4-[2-[(5-methylthiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 37141943

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 55548975) is methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)COc3ccc(I)cc3)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is GOKRGVMLIAPPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O4S/c1-24-16(23)13-6-10(7-19-13)14-9-26-17(20-14)21-15(22)8-25-12-4-2-11(18)3-5-12/h2-7,9,19H,8H2,1H3,(H,20,21,22).
What are the key properties of methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 483.29 g/mol, XLogP of 3.55, 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-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55548975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).