(3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C17H16ClFN4O3S2 — CID 135316330

About (3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316330) has the molecular formula C17H16ClFN4O3S2 and a molecular weight of 442.93 g/mol. Its IUPAC name is (3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135316330
• Molecular Formula: C17H16ClFN4O3S2
• Molecular Weight: 442.93 g/mol
• Exact Mass: 442.03
• IUPAC Name: (3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
• SMILES: C#CCCN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2nccs2)NS1(=O)=O
• InChI: InChI=1S/C17H16ClFN4O3S2/c1-2-3-7-23-15(16(24)21-11-4-5-13(19)12(18)9-11)10-14(22-28(23,25)26)17-20-6-8-27-17/h1,4-6,8-9,14-15,22H,3,7,10H2,(H,21,24)/t14-,15+/m0/s1
• InChIKey: WHMIQIPPGYPFHB-LSDHHAIUSA-N
• XLogP: 2.55
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.93
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of (3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 135316330) is (3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for (3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for (3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is C#CCCN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2nccs2)NS1(=O)=O.

What is the InChIKey of (3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is WHMIQIPPGYPFHB-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H16ClFN4O3S2/c1-2-3-7-23-15(16(24)21-11-4-5-13(19)12(18)9-11)10-14(22-28(23,25)26)17-20-6-8-27-17/h1,4-6,8-9,14-15,22H,3,7,10H2,(H,21,24)/t14-,15+/m0/s1.

What are the key properties of (3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?

(3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 442.93 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).