3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate

C19H18N6O4S4 — CID 59707835

About 3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate

3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate (PubChem CID 59707835) has the molecular formula C19H18N6O4S4 and a molecular weight of 522.66 g/mol. Its IUPAC name is 3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: 3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate
• PubChem CID: 59707835
• Molecular Formula: C19H18N6O4S4
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.03
• IUPAC Name: 3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate
• SMILES: Cc1nc(Nc2nccs2)sc1C(=O)OCCCOC(=O)c1sc(Nc2nccs2)nc1C
• InChI: InChI=1S/C19H18N6O4S4/c1-10-12(32-18(22-10)24-16-20-4-8-30-16)14(26)28-6-3-7-29-15(27)13-11(2)23-19(33-13)25-17-21-5-9-31-17/h4-5,8-9H,3,6-7H2,1-2H3,(H,20,22,24)(H,21,23,25)
• InChIKey: KHNZYNFSMYTYHP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate?

The IUPAC name of 3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate (CID 59707835) is 3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate.

What is the SMILES notation for 3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate?

The canonical SMILES for 3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate is Cc1nc(Nc2nccs2)sc1C(=O)OCCCOC(=O)c1sc(Nc2nccs2)nc1C.

What is the InChIKey of 3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate?

The InChIKey is KHNZYNFSMYTYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S4/c1-10-12(32-18(22-10)24-16-20-4-8-30-16)14(26)28-6-3-7-29-15(27)13-11(2)23-19(33-13)25-17-21-5-9-31-17/h4-5,8-9H,3,6-7H2,1-2H3,(H,20,22,24)(H,21,23,25).

What are the key properties of 3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate?

3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 522.66 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carbonyl]oxypropyl 4-methyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59707835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).