N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

C17H18N4O6S2 — CID 147810059

IUPACN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
SMILESO=C(NCCN1CCCS1(=O)=O)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O
InChIInChI=1S/C17H18N4O6S2/c22-16(18-6-9-20-7-2-10-28(20,24)25)12-4-5-15-13(11-12)19-17(23)14-3-1-8-21(14)29(15,26)27/h1,3-5,8,11H,2,6-7,9-10H2,(H,18,22)(H,19,23)
InChIKeyHNEUXFMJRZFHSV-UHFFFAOYSA-N
MW438.49 g/mol
LogP0.06
Rot. Bonds4

About N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (PubChem CID 147810059) has the molecular formula C17H18N4O6S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
PubChem CID147810059
Molecular FormulaC17H18N4O6S2
Molecular Weight438.49 g/mol
Exact Mass438.07
IUPAC NameN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
SMILESO=C(NCCN1CCCS1(=O)=O)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O
InChIInChI=1S/C17H18N4O6S2/c22-16(18-6-9-20-7-2-10-28(20,24)25)12-4-5-15-13(11-12)19-17(23)14-3-1-8-21(14)29(15,26)27/h1,3-5,8,11H,2,6-7,9-10H2,(H,18,22)(H,19,23)
InChIKeyHNEUXFMJRZFHSV-UHFFFAOYSA-N
XLogP0.06
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The IUPAC name of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (CID 147810059) is N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is O=C(NCCN1CCCS1(=O)=O)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O.
What is the InChIKey of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The InChIKey is HNEUXFMJRZFHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S2/c22-16(18-6-9-20-7-2-10-28(20,24)25)12-4-5-15-13(11-12)19-17(23)14-3-1-8-21(14)29(15,26)27/h1,3-5,8,11H,2,6-7,9-10H2,(H,18,22)(H,19,23).
What are the key properties of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is sourced from PubChem (CID 147810059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).