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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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

C108H119N21O17S15 — CID 159690104

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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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 159690104) has the molecular formula C108H119N21O17S15 and a molecular weight of 2464.27 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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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: 159690104
• Molecular Formula: C108H119N21O17S15
• Molecular Weight: 2464.27 g/mol
• Exact Mass: 2461.49
• 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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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(NC(C)=O)nc3C)cs2)c1.Cc1nc(C)c(-c2csc(Nc3cc(S(C)(=O)=O)ccc3OC(C)C)n2)s1.Cc1nc(C)c(-c2csc(Nc3cc(S(C)(=O)=O)ccc3OC(C)C)n2)s1
• InChI: InChI=1S/C19H20N4O3S2.C18H20N4O4S3.2C18H21N3O3S3.C18H19N3O2S2.C17H18N4O2S2/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;2*1-10(2)24-16-7-6-13(27(5,22)23)8-14(16)20-18-21-15(9-25-18)17-11(3)19-12(4)26-17;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/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);2*6-10H,1-5H3,(H,20,21);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)
• InChIKey: MWHKZZNNXHXTRV-UHFFFAOYSA-N
• XLogP: 28.47
• TPSA: 553.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 45
• Rotatable Bonds: 38
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2464.27
LogP ≤ 5	28.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	45

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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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 159690104) 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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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(NC(C)=O)nc3C)cs2)c1.Cc1nc(C)c(-c2csc(Nc3cc(S(C)(=O)=O)ccc3OC(C)C)n2)s1.Cc1nc(C)c(-c2csc(Nc3cc(S(C)(=O)=O)ccc3OC(C)C)n2)s1.

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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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 MWHKZZNNXHXTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2.C18H20N4O4S3.2C18H21N3O3S3.C18H19N3O2S2.C17H18N4O2S2/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;2*1-10(2)24-16-7-6-13(27(5,22)23)8-14(16)20-18-21-15(9-25-18)17-11(3)19-12(4)26-17;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/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);2*6-10H,1-5H3,(H,20,21);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).

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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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 2464.27 g/mol, XLogP of 28.47, 38 rotatable bonds, 12 hydrogen bond donors, and 45 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;bis(4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-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 159690104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).