4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

C23H24Cl2N4O6S2 — CID 118102943

About 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 118102943) has the molecular formula C23H24Cl2N4O6S2 and a molecular weight of 587.51 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
• PubChem CID: 118102943
• Molecular Formula: C23H24Cl2N4O6S2
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.05
• IUPAC Name: 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCS(=O)(=O)CC2(C)C(=O)O)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H24Cl2N4O6S2/c1-3-35-21(30)17-16(11-29-7-9-37(33,34)12-23(29,2)22(31)32)27-19(20-26-6-8-36-20)28-18(17)14-5-4-13(24)10-15(14)25/h4-6,8,10,18H,3,7,9,11-12H2,1-2H3,(H,27,28)(H,31,32)
• InChIKey: IDIQGWHLHXVKDV-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?

The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (CID 118102943) is 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?

The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is CCOC(=O)C1=C(CN2CCS(=O)(=O)CC2(C)C(=O)O)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl.

What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?

The InChIKey is IDIQGWHLHXVKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O6S2/c1-3-35-21(30)17-16(11-29-7-9-37(33,34)12-23(29,2)22(31)32)27-19(20-26-6-8-36-20)28-18(17)14-5-4-13(24)10-15(14)25/h4-6,8,10,18H,3,7,9,11-12H2,1-2H3,(H,27,28)(H,31,32).

What are the key properties of 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?

4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 587.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 118102943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).