2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide

C19H22F2N4O5S2 — CID 55339477

About 2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide

2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide (PubChem CID 55339477) has the molecular formula C19H22F2N4O5S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

• Compound Name: 2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide
• PubChem CID: 55339477
• Molecular Formula: C19H22F2N4O5S2
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.10
• IUPAC Name: 2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide
• SMILES: CSCCC(NC(N)=O)C(=O)NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O
• InChI: InChI=1S/C19H22F2N4O5S2/c1-31-9-6-13(24-18(22)28)15(26)23-7-8-25-16(27)14(32-19(25)29)10-11-2-4-12(5-3-11)30-17(20)21/h2-5,10,13,17H,6-9H2,1H3,(H,23,26)(H3,22,24,28)/b14-10+
• InChIKey: PHSBQKJBJCOSRI-GXDHUFHOSA-N
• XLogP: 2.23
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide?

The IUPAC name of 2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide (CID 55339477) is 2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide.

What is the SMILES notation for 2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide?

The canonical SMILES for 2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide is CSCCC(NC(N)=O)C(=O)NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O.

What is the InChIKey of 2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide?

The InChIKey is PHSBQKJBJCOSRI-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H22F2N4O5S2/c1-31-9-6-13(24-18(22)28)15(26)23-7-8-25-16(27)14(32-19(25)29)10-11-2-4-12(5-3-11)30-17(20)21/h2-5,10,13,17H,6-9H2,1H3,(H,23,26)(H3,22,24,28)/b14-10+.

What are the key properties of 2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide?

2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide has a molecular weight of 488.54 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55339477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).