5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide

C17H20N4O5S3 — CID 177333419

IUPAC5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc3nc(SCS(=O)(=O)NC4CCOC4)sc3c2)CN1
InChIInChI=1S/C17H20N4O5S3/c22-15-5-10(7-18-15)16(23)19-11-1-2-13-14(6-11)28-17(20-13)27-9-29(24,25)21-12-3-4-26-8-12/h1-2,6,10,12,21H,3-5,7-9H2,(H,18,22)(H,19,23)
InChIKeyGYEFOGGJXLLSSQ-UHFFFAOYSA-N
MW456.57 g/mol
LogP1.13
Rot. Bonds7

About 5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide

5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide (PubChem CID 177333419) has the molecular formula C17H20N4O5S3 and a molecular weight of 456.57 g/mol. Its IUPAC name is 5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
PubChem CID177333419
Molecular FormulaC17H20N4O5S3
Molecular Weight456.57 g/mol
Exact Mass456.06
IUPAC Name5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc3nc(SCS(=O)(=O)NC4CCOC4)sc3c2)CN1
InChIInChI=1S/C17H20N4O5S3/c22-15-5-10(7-18-15)16(23)19-11-1-2-13-14(6-11)28-17(20-13)27-9-29(24,25)21-12-3-4-26-8-12/h1-2,6,10,12,21H,3-5,7-9H2,(H,18,22)(H,19,23)
InChIKeyGYEFOGGJXLLSSQ-UHFFFAOYSA-N
XLogP1.13
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333281
N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333284
methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate
CID 177333175
1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide
CID 177333275
N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 177333179
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 55150236
methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 5004223
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 78982440
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
N-(1,2-oxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 83137183

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide (CID 177333419) is 5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide is O=C1CC(C(=O)Nc2ccc3nc(SCS(=O)(=O)NC4CCOC4)sc3c2)CN1.
What is the InChIKey of 5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide?
The InChIKey is GYEFOGGJXLLSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S3/c22-15-5-10(7-18-15)16(23)19-11-1-2-13-14(6-11)28-17(20-13)27-9-29(24,25)21-12-3-4-26-8-12/h1-2,6,10,12,21H,3-5,7-9H2,(H,18,22)(H,19,23).
What are the key properties of 5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide?
5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 177333419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).