(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide

C21H21ClFN5O3S2 — CID 135316459

About (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316459) has the molecular formula C21H21ClFN5O3S2 and a molecular weight of 510.02 g/mol. Its IUPAC name is (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135316459
• Molecular Formula: C21H21ClFN5O3S2
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.08
• IUPAC Name: (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide
• SMILES: C=CCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ccc(-c3cn(C)cn3)s2)NS1(=O)=O
• InChI: InChI=1S/C21H21ClFN5O3S2/c1-3-8-28-18(21(29)25-13-4-5-15(23)14(22)9-13)10-16(26-33(28,30)31)19-6-7-20(32-19)17-11-27(2)12-24-17/h3-7,9,11-12,16,18,26H,1,8,10H2,2H3,(H,25,29)/t16-,18+/m1/s1
• InChIKey: ROYJMALFYWBBQJ-AEFFLSMTSA-N
• XLogP: 3.72
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide (CID 135316459) is (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide is C=CCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ccc(-c3cn(C)cn3)s2)NS1(=O)=O.

What is the InChIKey of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is ROYJMALFYWBBQJ-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H21ClFN5O3S2/c1-3-8-28-18(21(29)25-13-4-5-15(23)14(22)9-13)10-16(26-33(28,30)31)19-6-7-20(32-19)17-11-27(2)12-24-17/h3-7,9,11-12,16,18,26H,1,8,10H2,2H3,(H,25,29)/t16-,18+/m1/s1.

What are the key properties of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide?

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 510.02 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).