N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide

C15H13Cl2N5O5S2 — CID 171819091

About N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide

N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide (PubChem CID 171819091) has the molecular formula C15H13Cl2N5O5S2 and a molecular weight of 478.34 g/mol. Its IUPAC name is N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
• PubChem CID: 171819091
• Molecular Formula: C15H13Cl2N5O5S2
• Molecular Weight: 478.34 g/mol
• Exact Mass: 476.97
• IUPAC Name: N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
• SMILES: COCCNc1cc(C(=O)Nc2nnc(-c3c(Cl)nsc3Cl)s2)oc(=O)c1OC
• InChI: InChI=1S/C15H13Cl2N5O5S2/c1-25-4-3-18-6-5-7(27-14(24)9(6)26-2)12(23)19-15-21-20-13(28-15)8-10(16)22-29-11(8)17/h5,18H,3-4H2,1-2H3,(H,19,21,23)
• InChIKey: RNVXECWQUXCLFS-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 128.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.34
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide (CID 171819091) is N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide.

What is the SMILES notation for N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

The canonical SMILES for N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide is COCCNc1cc(C(=O)Nc2nnc(-c3c(Cl)nsc3Cl)s2)oc(=O)c1OC.

What is the InChIKey of N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

The InChIKey is RNVXECWQUXCLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5O5S2/c1-25-4-3-18-6-5-7(27-14(24)9(6)26-2)12(23)19-15-21-20-13(28-15)8-10(16)22-29-11(8)17/h5,18H,3-4H2,1-2H3,(H,19,21,23).

What are the key properties of N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide has a molecular weight of 478.34 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-dichloro-1,2-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).