3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C19H23IN5O5S- — CID 147993736

About 3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 147993736) has the molecular formula C19H23IN5O5S- and a molecular weight of 560.39 g/mol. Its IUPAC name is 3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 147993736
• Molecular Formula: C19H23IN5O5S-
• Molecular Weight: 560.39 g/mol
• Exact Mass: 560.05
• IUPAC Name: 3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: C[I-][C@@H](N=C1NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1cc(C)c(C)o1
• InChI: InChI=1S/C19H23IN5O5S/c1-10-9-14(30-11(10)2)16(20-3)22-18-17(23-31(28,29)24-18)21-13-8-6-7-12(15(13)26)19(27)25(4)5/h6-9,16,26H,1-5H3,(H,21,23)(H,22,24)/q-1/t16-/m0/s1
• InChIKey: RHAILXCGLRGQRG-INIZCTEOSA-N
• XLogP: -1.22
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.39
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 147993736) is 3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is C[I-][C@@H](N=C1NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1cc(C)c(C)o1.

What is the InChIKey of 3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is RHAILXCGLRGQRG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23IN5O5S/c1-10-9-14(30-11(10)2)16(20-3)22-18-17(23-31(28,29)24-18)21-13-8-6-7-12(15(13)26)19(27)25(4)5/h6-9,16,26H,1-5H3,(H,21,23)(H,22,24)/q-1/t16-/m0/s1.

What are the key properties of 3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 560.39 g/mol, XLogP of -1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 147993736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).