5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid

C16H19N3O4S — CID 118741149

IUPAC5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid
SMILESCC(C)CCN1Cc2c(C(=O)O)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C16H19N3O4S/c1-11(2)7-8-18-9-13-15(16(20)21)17-10-19(13)12-5-3-4-6-14(12)24(18,22)23/h3-6,10-11H,7-9H2,1-2H3,(H,20,21)
InChIKeyKHTCALHEMHUDAU-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.12
Rot. Bonds4

About 5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid

5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid (PubChem CID 118741149) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid
PubChem CID118741149
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid
SMILESCC(C)CCN1Cc2c(C(=O)O)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C16H19N3O4S/c1-11(2)7-8-18-9-13-15(16(20)21)17-10-19(13)12-5-3-4-6-14(12)24(18,22)23/h3-6,10-11H,7-9H2,1-2H3,(H,20,21)
InChIKeyKHTCALHEMHUDAU-UHFFFAOYSA-N
XLogP2.12
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid?
The IUPAC name of 5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid (CID 118741149) is 5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid.
What is the SMILES notation for 5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid?
The canonical SMILES for 5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid is CC(C)CCN1Cc2c(C(=O)O)ncn2-c2ccccc2S1(=O)=O.
What is the InChIKey of 5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid?
The InChIKey is KHTCALHEMHUDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11(2)7-8-18-9-13-15(16(20)21)17-10-19(13)12-5-3-4-6-14(12)24(18,22)23/h3-6,10-11H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid?
5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid is sourced from PubChem (CID 118741149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).