ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate

C18H16ClN3O5S2 — CID 18580014

IUPACethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C18H16ClN3O5S2/c1-2-27-17(24)12-5-3-4-6-13(12)20-16(23)10-28-18-21-14-8-7-11(19)9-15(14)29(25,26)22-18/h3-9H,2,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyRJASFJHHAUHWLK-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.36
Rot. Bonds5

About ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 18580014) has the molecular formula C18H16ClN3O5S2 and a molecular weight of 453.93 g/mol. Its IUPAC name is ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID18580014
Molecular FormulaC18H16ClN3O5S2
Molecular Weight453.93 g/mol
Exact Mass453.02
IUPAC Nameethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C18H16ClN3O5S2/c1-2-27-17(24)12-5-3-4-6-13(12)20-16(23)10-28-18-21-14-8-7-11(19)9-15(14)29(25,26)22-18/h3-9H,2,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyRJASFJHHAUHWLK-UHFFFAOYSA-N
XLogP3.36
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 18579967
N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22588971
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-ethylphenyl)acetamide
CID 16832715
ethyl 2-[[2-(4-chloro-2-methylanilino)acetyl]amino]benzoate
CID 26507234
ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate
CID 9099668
N-(3,4-dichlorophenyl)-2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18579973
methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate
CID 16803425
ethyl 2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3913345
ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 16956394
ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 2063087
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 16823433

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate (CID 18580014) is ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1.
What is the InChIKey of ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is RJASFJHHAUHWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S2/c1-2-27-17(24)12-5-3-4-6-13(12)20-16(23)10-28-18-21-14-8-7-11(19)9-15(14)29(25,26)22-18/h3-9H,2,10H2,1H3,(H,20,23)(H,21,22).
What are the key properties of ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 453.93 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 18580014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).