3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C89H96N18O14S12 — CID 159250490

About 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 159250490) has the molecular formula C89H96N18O14S12 and a molecular weight of 2026.66 g/mol. Its IUPAC name is 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 159250490
• Molecular Formula: C89H96N18O14S12
• Molecular Weight: 2026.66 g/mol
• Exact Mass: 2024.40
• IUPAC Name: 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: CCCc1ccc(C(=O)O)cc1Nc1nc(-c2sc(C)nc2C)cs1.CCCc1ccc(C(=O)O)cc1Nc1nc(-c2sc(N)nc2C)cs1.CCCc1ccc(C(=O)O)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.CCS(=O)(=O)c1ccc(OC)c(Nc2nc(-c3sc(C)nc3C)cs2)c1.CCS(=O)(=O)c1ccc(OC)c(Nc2nc(-c3sc(NC(C)=O)nc3C)cs2)c1
• InChI: InChI=1S/C19H20N4O3S2.C18H20N4O4S3.C18H19N3O2S2.C17H18N4O2S2.C17H19N3O3S3/c1-4-5-12-6-7-13(17(25)26)8-14(12)22-18-23-15(9-27-18)16-10(2)20-19(28-16)21-11(3)24;1-5-29(24,25)12-6-7-15(26-4)13(8-12)21-17-22-14(9-27-17)16-10(2)19-18(28-16)20-11(3)23;1-4-5-12-6-7-13(17(22)23)8-14(12)20-18-21-15(9-24-18)16-10(2)19-11(3)25-16;1-3-4-10-5-6-11(15(22)23)7-12(10)20-17-21-13(8-24-17)14-9(2)19-16(18)25-14;1-5-26(21,22)12-6-7-15(23-4)13(8-12)19-17-20-14(9-24-17)16-10(2)18-11(3)25-16/h6-9H,4-5H2,1-3H3,(H,22,23)(H,25,26)(H,20,21,24);6-9H,5H2,1-4H3,(H,21,22)(H,19,20,23);6-9H,4-5H2,1-3H3,(H,20,21)(H,22,23);5-8H,3-4H2,1-2H3,(H2,18,19)(H,20,21)(H,22,23);6-9H,5H2,1-4H3,(H,19,20)
• InChIKey: KVFSQXKONFZEBF-UHFFFAOYSA-N
• XLogP: 23.27
• TPSA: 471.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2026.66
LogP ≤ 5	23.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazole_amine_A(4)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 159250490) is 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CCCc1ccc(C(=O)O)cc1Nc1nc(-c2sc(C)nc2C)cs1.CCCc1ccc(C(=O)O)cc1Nc1nc(-c2sc(N)nc2C)cs1.CCCc1ccc(C(=O)O)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.CCS(=O)(=O)c1ccc(OC)c(Nc2nc(-c3sc(C)nc3C)cs2)c1.CCS(=O)(=O)c1ccc(OC)c(Nc2nc(-c3sc(NC(C)=O)nc3C)cs2)c1.

What is the InChIKey of 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is KVFSQXKONFZEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2.C18H20N4O4S3.C18H19N3O2S2.C17H18N4O2S2.C17H19N3O3S3/c1-4-5-12-6-7-13(17(25)26)8-14(12)22-18-23-15(9-27-18)16-10(2)20-19(28-16)21-11(3)24;1-5-29(24,25)12-6-7-15(26-4)13(8-12)21-17-22-14(9-27-17)16-10(2)19-18(28-16)20-11(3)23;1-4-5-12-6-7-13(17(22)23)8-14(12)20-18-21-15(9-24-18)16-10(2)19-11(3)25-16;1-3-4-10-5-6-11(15(22)23)7-12(10)20-17-21-13(8-24-17)14-9(2)19-16(18)25-14;1-5-26(21,22)12-6-7-15(23-4)13(8-12)19-17-20-14(9-24-17)16-10(2)18-11(3)25-16/h6-9H,4-5H2,1-3H3,(H,22,23)(H,25,26)(H,20,21,24);6-9H,5H2,1-4H3,(H,21,22)(H,19,20,23);6-9H,4-5H2,1-3H3,(H,20,21)(H,22,23);5-8H,3-4H2,1-2H3,(H2,18,19)(H,20,21)(H,22,23);6-9H,5H2,1-4H3,(H,19,20).

What are the key properties of 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 2026.66 g/mol, XLogP of 23.27, 32 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)-1,3-thiazol-2-amine;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzoic acid;N-[5-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 159250490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).