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

C14H14ClFN4O3S2 — CID 135317606

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

(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317606) has the molecular formula C14H14ClFN4O3S2 and a molecular weight of 404.88 g/mol. Its IUPAC name is (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135317606
• Molecular Formula: C14H14ClFN4O3S2
• Molecular Weight: 404.88 g/mol
• Exact Mass: 404.02
• IUPAC Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide
• SMILES: CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ccns2)NS1(=O)=O
• InChI: InChI=1S/C14H14ClFN4O3S2/c1-20-12(14(21)18-8-2-3-10(16)9(15)6-8)7-11(19-25(20,22)23)13-4-5-17-24-13/h2-6,11-12,19H,7H2,1H3,(H,18,21)/t11-,12+/m0/s1
• InChIKey: XLNIUMRWGRFHAB-NWDGAFQWSA-N
• XLogP: 2.15
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.88
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 135317606) is (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide.

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

The canonical SMILES for (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide is CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ccns2)NS1(=O)=O.

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

The InChIKey is XLNIUMRWGRFHAB-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H14ClFN4O3S2/c1-20-12(14(21)18-8-2-3-10(16)9(15)6-8)7-11(19-25(20,22)23)13-4-5-17-24-13/h2-6,11-12,19H,7H2,1H3,(H,18,21)/t11-,12+/m0/s1.

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

(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 404.88 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).