trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride

C72H77Cl6N12Na3O18S4 — CID 158717823

About trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride

trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride (PubChem CID 158717823) has the molecular formula C72H77Cl6N12Na3O18S4 and a molecular weight of 1808.43 g/mol. Its IUPAC name is trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride.

Molecular Properties

• Compound Name: trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride
• PubChem CID: 158717823
• Molecular Formula: C72H77Cl6N12Na3O18S4
• Molecular Weight: 1808.43 g/mol
• Exact Mass: 1804.22
• IUPAC Name: trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride
• SMILES: CC(=O)O[O-].CC(=O)[O-].CC(=O)[O-].CCOC(=O)C1=C(C)NC(c2nccs2)=NC1c1ccccc1Cl.CCOC(=O)CC(C)=O.COC(=O)C(=Cc1ccccc1Cl)C(C)=O.COC(=O)C1=C(C)NC(c2nccs2)=NC1c1ccccc1Cl.NC(=[NH2+])c1nccs1.NC(=[NH2+])c1nccs1.O=Cc1ccccc1Cl.[Cl-].[Cl-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C17H16ClN3O2S.C16H14ClN3O2S.C12H11ClO3.C7H5ClO.C6H10O3.2C4H5N3S.C2H4O3.2C2H4O2.2ClH.3Na/c1-3-23-17(22)13-10(2)20-15(16-19-8-9-24-16)21-14(13)11-6-4-5-7-12(11)18;1-9-12(16(21)22-2)13(10-5-3-4-6-11(10)17)20-14(19-9)15-18-7-8-23-15;1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13;8-7-4-2-1-3-6(7)5-9;1-3-9-6(8)4-5(2)7;2*5-3(6)4-7-1-2-8-4;1-2(3)5-4;2*1-2(3)4;;;;;/h4-9,14H,3H2,1-2H3,(H,20,21);3-8,13H,1-2H3,(H,19,20);3-7H,1-2H3;1-5H;3-4H2,1-2H3;2*1-2H,(H3,5,6);4H,1H3;2*1H3,(H,3,4);2*1H;;;/q;;;;;;;;;;;;3*+1/p-3
• InChIKey: BUIKLGDFCAMKMS-UHFFFAOYSA-K
• XLogP: -9.20
• TPSA: 489.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.43
LogP ≤ 5	-9.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride?

The IUPAC name of trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride (CID 158717823) is trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride.

What is the SMILES notation for trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride?

The canonical SMILES for trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride is CC(=O)O[O-].CC(=O)[O-].CC(=O)[O-].CCOC(=O)C1=C(C)NC(c2nccs2)=NC1c1ccccc1Cl.CCOC(=O)CC(C)=O.COC(=O)C(=Cc1ccccc1Cl)C(C)=O.COC(=O)C1=C(C)NC(c2nccs2)=NC1c1ccccc1Cl.NC(=[NH2+])c1nccs1.NC(=[NH2+])c1nccs1.O=Cc1ccccc1Cl.[Cl-].[Cl-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride?

The InChIKey is BUIKLGDFCAMKMS-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H16ClN3O2S.C16H14ClN3O2S.C12H11ClO3.C7H5ClO.C6H10O3.2C4H5N3S.C2H4O3.2C2H4O2.2ClH.3Na/c1-3-23-17(22)13-10(2)20-15(16-19-8-9-24-16)21-14(13)11-6-4-5-7-12(11)18;1-9-12(16(21)22-2)13(10-5-3-4-6-11(10)17)20-14(19-9)15-18-7-8-23-15;1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13;8-7-4-2-1-3-6(7)5-9;1-3-9-6(8)4-5(2)7;2*5-3(6)4-7-1-2-8-4;1-2(3)5-4;2*1-2(3)4;;;;;/h4-9,14H,3H2,1-2H3,(H,20,21);3-8,13H,1-2H3,(H,19,20);3-7H,1-2H3;1-5H;3-4H2,1-2H3;2*1-2H,(H3,5,6);4H,1H3;2*1H3,(H,3,4);2*1H;;;/q;;;;;;;;;;;;3*+1/p-3.

What are the key properties of trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride?

trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride has a molecular weight of 1808.43 g/mol, XLogP of -9.20, 16 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;bis([amino(1,3-thiazol-2-yl)methylidene]azanium);2-chlorobenzaldehyde;ethaneperoxoate;ethyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;methyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate;methyl 4-(2-chlorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;diacetate;dichloride is sourced from PubChem (CID 158717823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).