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

C19H18ClN3O4S — CID 55824924

IUPACmethyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)C(C)Oc3ccc(Cl)c(C)c3)n2)c[nH]1
InChIInChI=1S/C19H18ClN3O4S/c1-10-6-13(4-5-14(10)20)27-11(2)17(24)23-19-22-16(9-28-19)12-7-15(21-8-12)18(25)26-3/h4-9,11,21H,1-3H3,(H,22,23,24)
InChIKeyXLBAVJQHTWIYLE-UHFFFAOYSA-N
MW419.89 g/mol
LogP4.29
Rot. Bonds6

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

methyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 55824924) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is methyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID55824924
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Namemethyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)C(C)Oc3ccc(Cl)c(C)c3)n2)c[nH]1
InChIInChI=1S/C19H18ClN3O4S/c1-10-6-13(4-5-14(10)20)27-11(2)17(24)23-19-22-16(9-28-19)12-7-15(21-8-12)18(25)26-3/h4-9,11,21H,1-3H3,(H,22,23,24)
InChIKeyXLBAVJQHTWIYLE-UHFFFAOYSA-N
XLogP4.29
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 46539489
methyl 4-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119277949
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19191692
methyl 4-[2-[[2-methyl-3-(methylamino)propanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119702173
2-(3,4-dichlorophenoxy)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide
CID 112835127
methyl 4-[2-[(5-chlorofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38159057
(2S)-2-(4-chlorophenoxy)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 7924820
methyl 4-[2-[(5-methylthiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 37141943
methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55548975
methyl 4-[2-[(1-aminocyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702148
2-(4-chloro-3-methylphenoxy)-N-(1,3-thiazol-2-yl)propanamide
CID 2996131
(2R)-2-(4-chloro-3-methylphenoxy)-N-(1,3-thiazol-2-yl)propanamide
CID 7380218

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 55824924) is methyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)C(C)Oc3ccc(Cl)c(C)c3)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is XLBAVJQHTWIYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-10-6-13(4-5-14(10)20)27-11(2)17(24)23-19-22-16(9-28-19)12-7-15(21-8-12)18(25)26-3/h4-9,11,21H,1-3H3,(H,22,23,24).
What are the key properties of methyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 419.89 g/mol, XLogP of 4.29, 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-chloro-3-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55824924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).