4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

C21H30N4O6S3 — CID 135996490

About 4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (PubChem CID 135996490) has the molecular formula C21H30N4O6S3 and a molecular weight of 530.69 g/mol. Its IUPAC name is 4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
• PubChem CID: 135996490
• Molecular Formula: C21H30N4O6S3
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.13
• IUPAC Name: 4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1scc(NC2=CS(=O)(=O)N/C2=N\[C@@H](c2ccc(C)o2)C(C)(C)C)c1O
• InChI: InChI=1S/C21H30N4O6S3/c1-7-25(8-2)34(29,30)20-17(26)14(11-32-20)22-15-12-33(27,28)24-19(15)23-18(21(4,5)6)16-10-9-13(3)31-16/h9-12,18,22,26H,7-8H2,1-6H3,(H,23,24)/t18-/m0/s1
• InChIKey: RPIKISXGRCCVBI-SFHVURJKSA-N
• XLogP: 3.76
• TPSA: 141.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

The IUPAC name of 4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (CID 135996490) is 4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.

What is the SMILES notation for 4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

The canonical SMILES for 4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1scc(NC2=CS(=O)(=O)N/C2=N\[C@@H](c2ccc(C)o2)C(C)(C)C)c1O.

What is the InChIKey of 4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

The InChIKey is RPIKISXGRCCVBI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O6S3/c1-7-25(8-2)34(29,30)20-17(26)14(11-32-20)22-15-12-33(27,28)24-19(15)23-18(21(4,5)6)16-10-9-13(3)31-16/h9-12,18,22,26H,7-8H2,1-6H3,(H,23,24)/t18-/m0/s1.

What are the key properties of 4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide has a molecular weight of 530.69 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 135996490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).