methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

C15H11F2N3O3S3 — CID 86897388

IUPACmethyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)c3sccc3SC(F)F)n2)c[nH]1
InChIInChI=1S/C15H11F2N3O3S3/c1-23-13(22)8-4-7(5-18-8)9-6-25-15(19-9)20-12(21)11-10(2-3-24-11)26-14(16)17/h2-6,14,18H,1H3,(H,19,20,21)
InChIKeyIWUPVJSQJRLQLG-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.55
Rot. Bonds6

About methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 86897388) has the molecular formula C15H11F2N3O3S3 and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID86897388
Molecular FormulaC15H11F2N3O3S3
Molecular Weight415.47 g/mol
Exact Mass414.99
IUPAC Namemethyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)c3sccc3SC(F)F)n2)c[nH]1
InChIInChI=1S/C15H11F2N3O3S3/c1-23-13(22)8-4-7(5-18-8)9-6-25-15(19-9)20-12(21)11-10(2-3-24-11)26-14(16)17/h2-6,14,18H,1H3,(H,19,20,21)
InChIKeyIWUPVJSQJRLQLG-UHFFFAOYSA-N
XLogP4.55
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[(5-methylthiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 37141943
methyl 4-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119277949
methyl 4-[2-[(5-chlorofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38159057
methyl 4-[2-[(2-methylfuran-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38157401
methyl 4-[2-[(1-aminocyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702148
methyl 4-[2-[(2-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 71943404
methyl 4-[2-[[2-methyl-3-(methylamino)propanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119702173
methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 46539489
methyl 4-[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 46430847
methyl 4-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 86991183
methyl 4-[2-(1,3-thiazolidine-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119277943
methyl 4-[2-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55759029

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 86897388) is methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)c3sccc3SC(F)F)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is IWUPVJSQJRLQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O3S3/c1-23-13(22)8-4-7(5-18-8)9-6-25-15(19-9)20-12(21)11-10(2-3-24-11)26-14(16)17/h2-6,14,18H,1H3,(H,19,20,21).
What are the key properties of methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 86897388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).