N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C19H17ClFN5O3S2 — CID 135317107

About N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317107) has the molecular formula C19H17ClFN5O3S2 and a molecular weight of 481.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135317107
• Molecular Formula: C19H17ClFN5O3S2
• Molecular Weight: 481.96 g/mol
• Exact Mass: 481.04
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
• SMILES: CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nnc(-c3ccccc3)s2)NS1(=O)=O
• InChI: InChI=1S/C19H17ClFN5O3S2/c1-26-16(17(27)22-12-7-8-14(21)13(20)9-12)10-15(25-31(26,28)29)19-24-23-18(30-19)11-5-3-2-4-6-11/h2-9,15-16,25H,10H2,1H3,(H,22,27)
• InChIKey: ZFVAEYNYUOGHFJ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.96
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 135317107) is N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nnc(-c3ccccc3)s2)NS1(=O)=O.

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

The InChIKey is ZFVAEYNYUOGHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O3S2/c1-26-16(17(27)22-12-7-8-14(21)13(20)9-12)10-15(25-31(26,28)29)19-24-23-18(30-19)11-5-3-2-4-6-11/h2-9,15-16,25H,10H2,1H3,(H,22,27).

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

N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 481.96 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).