N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

C23H18FN5O4S2 — CID 134358001

About N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (PubChem CID 134358001) has the molecular formula C23H18FN5O4S2 and a molecular weight of 511.56 g/mol. Its IUPAC name is N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
• PubChem CID: 134358001
• Molecular Formula: C23H18FN5O4S2
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.08
• IUPAC Name: N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
• SMILES: N#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)C3CCCN3S4(=O)=O)s2)c(F)c1
• InChI: InChI=1S/C23H18FN5O4S2/c24-17-8-13(10-25)3-5-16(17)23-27-12-15(34-23)11-26-21(30)14-4-6-20-18(9-14)28-22(31)19-2-1-7-29(19)35(20,32)33/h3-6,8-9,12,19H,1-2,7,11H2,(H,26,30)(H,28,31)
• InChIKey: MBJBEHHAYOGDDD-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 132.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?

The IUPAC name of N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (CID 134358001) is N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.

What is the SMILES notation for N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?

The canonical SMILES for N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is N#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)C3CCCN3S4(=O)=O)s2)c(F)c1.

What is the InChIKey of N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?

The InChIKey is MBJBEHHAYOGDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O4S2/c24-17-8-13(10-25)3-5-16(17)23-27-12-15(34-23)11-26-21(30)14-4-6-20-18(9-14)28-22(31)19-2-1-7-29(19)35(20,32)33/h3-6,8-9,12,19H,1-2,7,11H2,(H,26,30)(H,28,31).

What are the key properties of N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?

N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide has a molecular weight of 511.56 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is sourced from PubChem (CID 134358001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).