5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate

C49H50F5N7O5S6 — CID 161171173

IUPAC5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate
SMILESCC(C)C(F)c1sc(-c2nccs2)nc1C(=O)CCc1ccc(F)cc1.CC(C)C(F)c1sc(-c2nccs2)nc1C(=O)O.COC(=O)c1nc(-c2nccs2)sc1C(F)C(C)C.NCc1ccc(F)cc1
InChIInChI=1S/C19H18F2N2OS2.C12H13FN2O2S2.C11H11FN2O2S2.C7H8FN/c1-11(2)15(21)17-16(23-19(26-17)18-22-9-10-25-18)14(24)8-5-12-3-6-13(20)7-4-12;1-6(2)7(13)9-8(12(16)17-3)15-11(19-9)10-14-4-5-18-10;1-5(2)6(12)8-7(11(15)16)14-10(18-8)9-13-3-4-17-9;8-7-3-1-6(5-9)2-4-7/h3-4,6-7,9-11,15H,5,8H2,1-2H3;4-7H,1-3H3;3-6H,1-2H3,(H,15,16);1-4H,5,9H2
InChIKeyURERTSIOXXZCSG-UHFFFAOYSA-N
MW1104.37 g/mol
LogP14.52
Rot. Bonds16

About 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate

5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 161171173) has the molecular formula C49H50F5N7O5S6 and a molecular weight of 1104.37 g/mol. Its IUPAC name is 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID161171173
Molecular FormulaC49H50F5N7O5S6
Molecular Weight1104.37 g/mol
Exact Mass1103.21
IUPAC Name5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate
SMILESCC(C)C(F)c1sc(-c2nccs2)nc1C(=O)CCc1ccc(F)cc1.CC(C)C(F)c1sc(-c2nccs2)nc1C(=O)O.COC(=O)c1nc(-c2nccs2)sc1C(F)C(C)C.NCc1ccc(F)cc1
InChIInChI=1S/C19H18F2N2OS2.C12H13FN2O2S2.C11H11FN2O2S2.C7H8FN/c1-11(2)15(21)17-16(23-19(26-17)18-22-9-10-25-18)14(24)8-5-12-3-6-13(20)7-4-12;1-6(2)7(13)9-8(12(16)17-3)15-11(19-9)10-14-4-5-18-10;1-5(2)6(12)8-7(11(15)16)14-10(18-8)9-13-3-4-17-9;8-7-3-1-6(5-9)2-4-7/h3-4,6-7,9-11,15H,5,8H2,1-2H3;4-7H,1-3H3;3-6H,1-2H3,(H,15,16);1-4H,5,9H2
InChIKeyURERTSIOXXZCSG-UHFFFAOYSA-N
XLogP14.52
TPSA184.03 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.37
LogP ≤ 514.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate (CID 161171173) is 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate is CC(C)C(F)c1sc(-c2nccs2)nc1C(=O)CCc1ccc(F)cc1.CC(C)C(F)c1sc(-c2nccs2)nc1C(=O)O.COC(=O)c1nc(-c2nccs2)sc1C(F)C(C)C.NCc1ccc(F)cc1.
What is the InChIKey of 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is URERTSIOXXZCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2OS2.C12H13FN2O2S2.C11H11FN2O2S2.C7H8FN/c1-11(2)15(21)17-16(23-19(26-17)18-22-9-10-25-18)14(24)8-5-12-3-6-13(20)7-4-12;1-6(2)7(13)9-8(12(16)17-3)15-11(19-9)10-14-4-5-18-10;1-5(2)6(12)8-7(11(15)16)14-10(18-8)9-13-3-4-17-9;8-7-3-1-6(5-9)2-4-7/h3-4,6-7,9-11,15H,5,8H2,1-2H3;4-7H,1-3H3;3-6H,1-2H3,(H,15,16);1-4H,5,9H2.
What are the key properties of 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate?
5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 1104.37 g/mol, XLogP of 14.52, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid;1-[5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-3-(4-fluorophenyl)propan-1-one;(4-fluorophenyl)methanamine;methyl 5-(1-fluoro-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 161171173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).