methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate

C19H19N3O6S — CID 45247370

IUPACmethyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C1CC(=O)c2sc(NC(=O)c3ccco3)nc2C1
InChIInChI=1S/C19H19N3O6S/c1-27-18(26)12-4-2-6-22(12)17(25)10-8-11-15(13(23)9-10)29-19(20-11)21-16(24)14-5-3-7-28-14/h3,5,7,10,12H,2,4,6,8-9H2,1H3,(H,20,21,24)/t10?,12-/m0/s1
InChIKeyWBIDGRGYJQXZDH-KFJBMODSSA-N
MW417.44 g/mol
LogP1.90
Rot. Bonds4

About methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 45247370) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate
PubChem CID45247370
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Namemethyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C1CC(=O)c2sc(NC(=O)c3ccco3)nc2C1
InChIInChI=1S/C19H19N3O6S/c1-27-18(26)12-4-2-6-22(12)17(25)10-8-11-15(13(23)9-10)29-19(20-11)21-16(24)14-5-3-7-28-14/h3,5,7,10,12H,2,4,6,8-9H2,1H3,(H,20,21,24)/t10?,12-/m0/s1
InChIKeyWBIDGRGYJQXZDH-KFJBMODSSA-N
XLogP1.90
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(furan-2-carbonylamino)-7-oxo-N-(3-propan-2-yloxypropyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45169454
N-[5-(cyclopentanecarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide
CID 90526442
methyl 1-[3-(furan-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 43409956
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 976760
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 47047629
ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate
CID 45175359
N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 126463738
N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide
CID 125156900
tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523
1-(furan-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 50875716
(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125168231
N-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)furan-2-carboxamide
CID 44976263

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate (CID 45247370) is methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C1CC(=O)c2sc(NC(=O)c3ccco3)nc2C1.
What is the InChIKey of methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is WBIDGRGYJQXZDH-KFJBMODSSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-27-18(26)12-4-2-6-22(12)17(25)10-8-11-15(13(23)9-10)29-19(20-11)21-16(24)14-5-3-7-28-14/h3,5,7,10,12H,2,4,6,8-9H2,1H3,(H,20,21,24)/t10?,12-/m0/s1.
What are the key properties of methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 45247370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).