(3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one

C28H23Cl2FN4O3S — CID 164874579

About (3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one

(3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one (PubChem CID 164874579) has the molecular formula C28H23Cl2FN4O3S and a molecular weight of 585.49 g/mol. Its IUPAC name is (3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one.

Molecular Properties

• Compound Name: (3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one
• PubChem CID: 164874579
• Molecular Formula: C28H23Cl2FN4O3S
• Molecular Weight: 585.49 g/mol
• Exact Mass: 584.09
• IUPAC Name: (3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one
• SMILES: C=C1C(=O)[C@@H](N)CS(=O)(=O)c2cc(F)c(-n3cc(Cc4ccc(Cl)cc4)nn3)cc2C1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C28H23Cl2FN4O3S/c1-16-22(11-18-4-8-20(30)9-5-18)23-12-26(24(31)13-27(23)39(37,38)15-25(32)28(16)36)35-14-21(33-34-35)10-17-2-6-19(29)7-3-17/h2-9,12-14,22,25H,1,10-11,15,32H2/t22?,25-/m0/s1
• InChIKey: HKFAFCFSRFISEC-TUXUZCGSSA-N
• XLogP: 4.87
• TPSA: 107.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.49
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one?

The IUPAC name of (3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one (CID 164874579) is (3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one.

What is the SMILES notation for (3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one?

The canonical SMILES for (3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one is C=C1C(=O)[C@@H](N)CS(=O)(=O)c2cc(F)c(-n3cc(Cc4ccc(Cl)cc4)nn3)cc2C1Cc1ccc(Cl)cc1.

What is the InChIKey of (3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one?

The InChIKey is HKFAFCFSRFISEC-TUXUZCGSSA-N. The full InChI is InChI=1S/C28H23Cl2FN4O3S/c1-16-22(11-18-4-8-20(30)9-5-18)23-12-26(24(31)13-27(23)39(37,38)15-25(32)28(16)36)35-14-21(33-34-35)10-17-2-6-19(29)7-3-17/h2-9,12-14,22,25H,1,10-11,15,32H2/t22?,25-/m0/s1.

What are the key properties of (3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one?

(3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one has a molecular weight of 585.49 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-6-[(4-chlorophenyl)methyl]-8-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-9-fluoro-5-methylidene-1,1-dioxo-3,6-dihydro-2H-1λ6-benzothiocin-4-one is sourced from PubChem (CID 164874579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).