2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide

C21H28N6O3S3 — CID 134402984

About 2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide

2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide (PubChem CID 134402984) has the molecular formula C21H28N6O3S3 and a molecular weight of 508.70 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide.

Molecular Properties

• Compound Name: 2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide
• PubChem CID: 134402984
• Molecular Formula: C21H28N6O3S3
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.14
• IUPAC Name: 2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide
• SMILES: C=CC(C)CC(=O)Nc1nnc(CCSCc2nnc(NC(=O)C(O)C(=C)C=C(C)C)s2)s1
• InChI: InChI=1S/C21H28N6O3S3/c1-6-13(4)10-15(28)22-20-26-24-16(32-20)7-8-31-11-17-25-27-21(33-17)23-19(30)18(29)14(5)9-12(2)3/h6,9,13,18,29H,1,5,7-8,10-11H2,2-4H3,(H,22,26,28)(H,23,27,30)
• InChIKey: LSIXJUBLQMJHAO-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.70
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide?

The IUPAC name of 2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide (CID 134402984) is 2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide.

What is the SMILES notation for 2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide?

The canonical SMILES for 2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide is C=CC(C)CC(=O)Nc1nnc(CCSCc2nnc(NC(=O)C(O)C(=C)C=C(C)C)s2)s1.

What is the InChIKey of 2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide?

The InChIKey is LSIXJUBLQMJHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S3/c1-6-13(4)10-15(28)22-20-26-24-16(32-20)7-8-31-11-17-25-27-21(33-17)23-19(30)18(29)14(5)9-12(2)3/h6,9,13,18,29H,1,5,7-8,10-11H2,2-4H3,(H,22,26,28)(H,23,27,30).

What are the key properties of 2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide?

2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide has a molecular weight of 508.70 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-methyl-3-methylidene-N-[5-[2-[5-(3-methylpent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]hex-4-enamide is sourced from PubChem (CID 134402984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).