10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C20H19ClF3N5O5S — CID 146033204

About 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 146033204) has the molecular formula C20H19ClF3N5O5S and a molecular weight of 533.92 g/mol. Its IUPAC name is 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

• Compound Name: 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
• PubChem CID: 146033204
• Molecular Formula: C20H19ClF3N5O5S
• Molecular Weight: 533.92 g/mol
• Exact Mass: 533.07
• IUPAC Name: 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
• SMILES: Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(NC(=O)CNCC(F)(F)F)cc1CS2(=O)=O
• InChI: InChI=1S/C20H19ClF3N5O5S/c1-9-2-10(18(31)29-19(25)26)4-14-16(9)34-17-11(7-35(14,32)33)3-12(5-13(17)21)28-15(30)6-27-8-20(22,23)24/h2-5,27H,6-8H2,1H3,(H,28,30)(H4,25,26,29,31)
• InChIKey: XXVQKFQKOUPKCE-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 165.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.92
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

The IUPAC name of 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 146033204) is 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

What is the SMILES notation for 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

The canonical SMILES for 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(NC(=O)CNCC(F)(F)F)cc1CS2(=O)=O.

What is the InChIKey of 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

The InChIKey is XXVQKFQKOUPKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O5S/c1-9-2-10(18(31)29-19(25)26)4-14-16(9)34-17-11(7-35(14,32)33)3-12(5-13(17)21)28-15(30)6-27-8-20(22,23)24/h2-5,27H,6-8H2,1H3,(H,28,30)(H4,25,26,29,31).

What are the key properties of 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 533.92 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-8-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 146033204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).