(3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane

C62H78Br2Cl3F3N16O10S6Sn — CID 160859922

About (3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane

(3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane (PubChem CID 160859922) has the molecular formula C62H78Br2Cl3F3N16O10S6Sn and a molecular weight of 1841.68 g/mol. Its IUPAC name is (3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane.

Molecular Properties

• Compound Name: (3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane
• PubChem CID: 160859922
• Molecular Formula: C62H78Br2Cl3F3N16O10S6Sn
• Molecular Weight: 1841.68 g/mol
• Exact Mass: 1838.08
• IUPAC Name: (3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1cn(C)cn1.CN1[C@@H](C(=O)O)C[C@@H](c2ncc(Br)s2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(-c3cn(C)cn3)s2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(Br)s2)NS1(=O)=O.Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C18H18ClFN6O3S2.C14H13BrClFN4O3S2.C8H10BrN3O4S2.C6H5ClFN.C4H5N2.3C4H9.Sn/c1-25-8-14(22-9-25)16-7-21-18(30-16)13-6-15(26(2)31(28,29)24-13)17(27)23-10-3-4-12(20)11(19)5-10;1-21-11(13(22)19-7-2-3-9(17)8(16)4-7)5-10(20-26(21,23)24)14-18-6-12(15)25-14;1-12-5(8(13)14)2-4(11-18(12,15)16)7-10-3-6(9)17-7;7-5-3-4(9)1-2-6(5)8;1-6-3-2-5-4-6;3*1-3-4-2;/h3-5,7-9,13,15,24H,6H2,1-2H3,(H,23,27);2-4,6,10-11,20H,5H2,1H3,(H,19,22);3-5,11H,2H2,1H3,(H,13,14);1-3H,9H2;3-4H,1H3;3*1,3-4H2,2H3;/t13-,15+;10-,11+;4-,5+;;;;;;/m110....../s1
• InChIKey: SKIQMAHLKSLGGQ-CHPDZXBBSA-N
• XLogP: 12.58
• TPSA: 344.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1841.68
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane?

The IUPAC name of (3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane (CID 160859922) is (3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane.

What is the SMILES notation for (3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane?

The canonical SMILES for (3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1cn(C)cn1.CN1[C@@H](C(=O)O)C[C@@H](c2ncc(Br)s2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(-c3cn(C)cn3)s2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(Br)s2)NS1(=O)=O.Nc1ccc(F)c(Cl)c1.

What is the InChIKey of (3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane?

The InChIKey is SKIQMAHLKSLGGQ-CHPDZXBBSA-N. The full InChI is InChI=1S/C18H18ClFN6O3S2.C14H13BrClFN4O3S2.C8H10BrN3O4S2.C6H5ClFN.C4H5N2.3C4H9.Sn/c1-25-8-14(22-9-25)16-7-21-18(30-16)13-6-15(26(2)31(28,29)24-13)17(27)23-10-3-4-12(20)11(19)5-10;1-21-11(13(22)19-7-2-3-9(17)8(16)4-7)5-10(20-26(21,23)24)14-18-6-12(15)25-14;1-12-5(8(13)14)2-4(11-18(12,15)16)7-10-3-6(9)17-7;7-5-3-4(9)1-2-6(5)8;1-6-3-2-5-4-6;3*1-3-4-2;/h3-5,7-9,13,15,24H,6H2,1-2H3,(H,23,27);2-4,6,10-11,20H,5H2,1H3,(H,19,22);3-5,11H,2H2,1H3,(H,13,14);1-3H,9H2;3-4H,1H3;3*1,3-4H2,2H3;/t13-,15+;10-,11+;4-,5+;;;;;;/m110....../s1.

What are the key properties of (3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane?

(3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane has a molecular weight of 1841.68 g/mol, XLogP of 12.58, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane is sourced from PubChem (CID 160859922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).