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

C20H13F3N4O3S — CID 78846056

IUPACmethyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)c3cnc4ccccc4c3C(F)(F)F)n2)c[nH]1
InChIInChI=1S/C20H13F3N4O3S/c1-30-18(29)14-6-10(7-24-14)15-9-31-19(26-15)27-17(28)12-8-25-13-5-3-2-4-11(13)16(12)20(21,22)23/h2-9,24H,1H3,(H,26,27,28)
InChIKeyLUIXHGSMOAPKRJ-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.74
Rot. Bonds4

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

methyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 78846056) has the molecular formula C20H13F3N4O3S and a molecular weight of 446.41 g/mol. Its IUPAC name is methyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID78846056
Molecular FormulaC20H13F3N4O3S
Molecular Weight446.41 g/mol
Exact Mass446.07
IUPAC Namemethyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)c3cnc4ccccc4c3C(F)(F)F)n2)c[nH]1
InChIInChI=1S/C20H13F3N4O3S/c1-30-18(29)14-6-10(7-24-14)15-9-31-19(26-15)27-17(28)12-8-25-13-5-3-2-4-11(13)16(12)20(21,22)23/h2-9,24H,1H3,(H,26,27,28)
InChIKeyLUIXHGSMOAPKRJ-UHFFFAOYSA-N
XLogP4.74
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 86991183
methyl 4-[2-[(2-methylfuran-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38157401
4-[2-[(2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37141646
methyl 4-[2-[(5-methylthiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 37141943
methyl 4-[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 46430847
methyl 4-[2-[(1-aminocyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702148
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699
methyl 4-[2-[(5-chlorofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38159057
methyl 4-[2-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55759029
4-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37139611
methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 46539489
methyl 4-[2-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 86897388

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 78846056) is methyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)c3cnc4ccccc4c3C(F)(F)F)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is LUIXHGSMOAPKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O3S/c1-30-18(29)14-6-10(7-24-14)15-9-31-19(26-15)27-17(28)12-8-25-13-5-3-2-4-11(13)16(12)20(21,22)23/h2-9,24H,1H3,(H,26,27,28).
What are the key properties of methyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 446.41 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-(trifluoromethyl)quinoline-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 78846056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).