ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C18H19N5O5S3 — CID 20862275

IUPACethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)n1
InChIInChI=1S/C18H19N5O5S3/c1-2-28-15(24)9-11-10-29-18(19-11)20-17(25)13-6-4-8-23(13)31(26,27)14-7-3-5-12-16(14)22-30-21-12/h3,5,7,10,13H,2,4,6,8-9H2,1H3,(H,19,20,25)
InChIKeySMQWNKXUTUICKX-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.05
Rot. Bonds7

About ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 20862275) has the molecular formula C18H19N5O5S3 and a molecular weight of 481.58 g/mol. Its IUPAC name is ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID20862275
Molecular FormulaC18H19N5O5S3
Molecular Weight481.58 g/mol
Exact Mass481.05
IUPAC Nameethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)n1
InChIInChI=1S/C18H19N5O5S3/c1-2-28-15(24)9-11-10-29-18(19-11)20-17(25)13-6-4-8-23(13)31(26,27)14-7-3-5-12-16(14)22-30-21-12/h3,5,7,10,13H,2,4,6,8-9H2,1H3,(H,19,20,25)
InChIKeySMQWNKXUTUICKX-UHFFFAOYSA-N
XLogP2.05
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 92665087
ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 92665080
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 20862294
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chloro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 92665106
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromo-3-methylphenyl)pyrrolidine-2-carboxamide
CID 92665061
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chlorophenyl)pyrrolidine-2-carboxamide
CID 20862295
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 92665111
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 92665070
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 20853457

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 20862275) is ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)n1.
What is the InChIKey of ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is SMQWNKXUTUICKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S3/c1-2-28-15(24)9-11-10-29-18(19-11)20-17(25)13-6-4-8-23(13)31(26,27)14-7-3-5-12-16(14)22-30-21-12/h3,5,7,10,13H,2,4,6,8-9H2,1H3,(H,19,20,25).
What are the key properties of ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 481.58 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 20862275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).