2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide

C86H104N12O23S8 — CID 159458971

IUPAC2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide
SMILESCC(C)COc1cc(OC(C)C)cc(C(=O)Nc2nc(CS(C)=O)cs2)c1.CC(C)Oc1cc(OC(C)(C)C(=O)Nc2ncc(C(=O)O)s2)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CCOC(=O)c1cnc(NC(=O)c2cc(OC(C)C)cc(OC(C)(C)C(=O)Nc3ncc(C(=O)OCC)s3)c2)s1.CSCc1csc(NC(=O)c2cc(OCC(C)C)cc(OC(C)C)c2)n1
InChIInChI=1S/C26H30N4O8S2.C22H22N4O8S2.C19H26N2O4S2.C19H26N2O3S2/c1-7-35-21(32)18-12-27-24(39-18)29-20(31)15-9-16(37-14(3)4)11-17(10-15)38-26(5,6)23(34)30-25-28-13-19(40-25)22(33)36-8-2;1-10(2)33-12-5-11(16(27)25-20-23-8-14(35-20)17(28)29)6-13(7-12)34-22(3,4)19(32)26-21-24-9-15(36-21)18(30)31;1-12(2)9-24-16-6-14(7-17(8-16)25-13(3)4)18(22)21-19-20-15(10-26-19)11-27(5)23;1-12(2)9-23-16-6-14(7-17(8-16)24-13(3)4)18(22)21-19-20-15(10-25-5)11-26-19/h9-14H,7-8H2,1-6H3,(H,27,29,31)(H,28,30,34);5-10H,1-4H3,(H,28,29)(H,30,31)(H,23,25,27)(H,24,26,32);6-8,10,12-13H,9,11H2,1-5H3,(H,20,21,22);6-8,11-13H,9-10H2,1-5H3,(H,20,21,22)
InChIKeyLUIOIRKYYHKBTD-UHFFFAOYSA-N
MW1930.37 g/mol
LogP17.80
Rot. Bonds40

About 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide

2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide (PubChem CID 159458971) has the molecular formula C86H104N12O23S8 and a molecular weight of 1930.37 g/mol. Its IUPAC name is 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide.

Molecular Properties

Compound Name2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide
PubChem CID159458971
Molecular FormulaC86H104N12O23S8
Molecular Weight1930.37 g/mol
Exact Mass1928.51
IUPAC Name2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide
SMILESCC(C)COc1cc(OC(C)C)cc(C(=O)Nc2nc(CS(C)=O)cs2)c1.CC(C)Oc1cc(OC(C)(C)C(=O)Nc2ncc(C(=O)O)s2)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CCOC(=O)c1cnc(NC(=O)c2cc(OC(C)C)cc(OC(C)(C)C(=O)Nc3ncc(C(=O)OCC)s3)c2)s1.CSCc1csc(NC(=O)c2cc(OCC(C)C)cc(OC(C)C)c2)n1
InChIInChI=1S/C26H30N4O8S2.C22H22N4O8S2.C19H26N2O4S2.C19H26N2O3S2/c1-7-35-21(32)18-12-27-24(39-18)29-20(31)15-9-16(37-14(3)4)11-17(10-15)38-26(5,6)23(34)30-25-28-13-19(40-25)22(33)36-8-2;1-10(2)33-12-5-11(16(27)25-20-23-8-14(35-20)17(28)29)6-13(7-12)34-22(3,4)19(32)26-21-24-9-15(36-21)18(30)31;1-12(2)9-24-16-6-14(7-17(8-16)25-13(3)4)18(22)21-19-20-15(10-26-19)11-27(5)23;1-12(2)9-23-16-6-14(7-17(8-16)24-13(3)4)18(22)21-19-20-15(10-25-5)11-26-19/h9-14H,7-8H2,1-6H3,(H,27,29,31)(H,28,30,34);5-10H,1-4H3,(H,28,29)(H,30,31)(H,23,25,27)(H,24,26,32);6-8,10,12-13H,9,11H2,1-5H3,(H,20,21,22);6-8,11-13H,9-10H2,1-5H3,(H,20,21,22)
InChIKeyLUIOIRKYYHKBTD-UHFFFAOYSA-N
XLogP17.80
TPSA470.05 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001930.37
LogP ≤ 517.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Analyze 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide?
The IUPAC name of 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide (CID 159458971) is 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide.
What is the SMILES notation for 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide?
The canonical SMILES for 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide is CC(C)COc1cc(OC(C)C)cc(C(=O)Nc2nc(CS(C)=O)cs2)c1.CC(C)Oc1cc(OC(C)(C)C(=O)Nc2ncc(C(=O)O)s2)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CCOC(=O)c1cnc(NC(=O)c2cc(OC(C)C)cc(OC(C)(C)C(=O)Nc3ncc(C(=O)OCC)s3)c2)s1.CSCc1csc(NC(=O)c2cc(OCC(C)C)cc(OC(C)C)c2)n1.
What is the InChIKey of 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide?
The InChIKey is LUIOIRKYYHKBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O8S2.C22H22N4O8S2.C19H26N2O4S2.C19H26N2O3S2/c1-7-35-21(32)18-12-27-24(39-18)29-20(31)15-9-16(37-14(3)4)11-17(10-15)38-26(5,6)23(34)30-25-28-13-19(40-25)22(33)36-8-2;1-10(2)33-12-5-11(16(27)25-20-23-8-14(35-20)17(28)29)6-13(7-12)34-22(3,4)19(32)26-21-24-9-15(36-21)18(30)31;1-12(2)9-24-16-6-14(7-17(8-16)25-13(3)4)18(22)21-19-20-15(10-26-19)11-27(5)23;1-12(2)9-23-16-6-14(7-17(8-16)24-13(3)4)18(22)21-19-20-15(10-25-5)11-26-19/h9-14H,7-8H2,1-6H3,(H,27,29,31)(H,28,30,34);5-10H,1-4H3,(H,28,29)(H,30,31)(H,23,25,27)(H,24,26,32);6-8,10,12-13H,9,11H2,1-5H3,(H,20,21,22);6-8,11-13H,9-10H2,1-5H3,(H,20,21,22).
What are the key properties of 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide?
2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide has a molecular weight of 1930.37 g/mol, XLogP of 17.80, 40 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide;3-(2-methylpropoxy)-N-[4-(methylsulfinylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide is sourced from PubChem (CID 159458971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).