2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate

C75H83N17O5S8 — CID 158455379

About 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate (PubChem CID 158455379) has the molecular formula C75H83N17O5S8 and a molecular weight of 1559.14 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
• PubChem CID: 158455379
• Molecular Formula: C75H83N17O5S8
• Molecular Weight: 1559.14 g/mol
• Exact Mass: 1557.45
• IUPAC Name: 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)sc1SC.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C(=O)O.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1CN1CCCCC1.CSc1sc(/C=C/C=N/C(N)=N/c2cc(C)cc(C)c2)nc1CO
• InChI: InChI=1S/C22H27N5S2.C19H20N4O2S2.C17H16N4O2S2.C17H20N4OS2/c1-15-11-16(2)13-17(12-15)24-22-23-8-7-18(26-22)20-25-19(21(28-3)29-20)14-27-9-5-4-6-10-27;1-5-25-17(24)15-18(26-4)27-16(23-15)14-6-7-20-19(22-14)21-13-9-11(2)8-12(3)10-13;1-9-6-10(2)8-11(7-9)19-17-18-5-4-12(20-17)14-21-13(15(22)23)16(24-3)25-14;1-11-7-12(2)9-13(8-11)20-17(18)19-6-4-5-15-21-14(10-22)16(23-3)24-15/h7-8,11-13H,4-6,9-10,14H2,1-3H3,(H,23,24,26);6-10H,5H2,1-4H3,(H,20,21,22);4-8H,1-3H3,(H,22,23)(H,18,19,20);4-9,22H,10H2,1-3H3,(H2,18,20)/b;;;5-4+,19-6?
• InChIKey: HEMRWWOPNMIFGY-BHSLHINOSA-N
• XLogP: 18.61
• TPSA: 302.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1559.14
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate?

The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate (CID 158455379) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate?

The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)sc1SC.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C(=O)O.CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1CN1CCCCC1.CSc1sc(/C=C/C=N/C(N)=N/c2cc(C)cc(C)c2)nc1CO.

What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate?

The InChIKey is HEMRWWOPNMIFGY-BHSLHINOSA-N. The full InChI is InChI=1S/C22H27N5S2.C19H20N4O2S2.C17H16N4O2S2.C17H20N4OS2/c1-15-11-16(2)13-17(12-15)24-22-23-8-7-18(26-22)20-25-19(21(28-3)29-20)14-27-9-5-4-6-10-27;1-5-25-17(24)15-18(26-4)27-16(23-15)14-6-7-20-19(22-14)21-13-9-11(2)8-12(3)10-13;1-9-6-10(2)8-11(7-9)19-17-18-5-4-12(20-17)14-21-13(15(22)23)16(24-3)25-14;1-11-7-12(2)9-13(8-11)20-17(18)19-6-4-5-15-21-14(10-22)16(23-3)24-15/h7-8,11-13H,4-6,9-10,14H2,1-3H3,(H,23,24,26);6-10H,5H2,1-4H3,(H,20,21,22);4-8H,1-3H3,(H,22,23)(H,18,19,20);4-9,22H,10H2,1-3H3,(H2,18,20)/b;;;5-4+,19-6?.

What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate?

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate has a molecular weight of 1559.14 g/mol, XLogP of 18.61, 22 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158455379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).