O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate

C17H21N3O2S2 — CID 88660859

IUPACO-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate
SMILESCC(C)N(CC(=O)[C@H]1CCCN1)C(=S)Oc1nc2ccccc2s1
InChIInChI=1S/C17H21N3O2S2/c1-11(2)20(10-14(21)12-7-5-9-18-12)17(23)22-16-19-13-6-3-4-8-15(13)24-16/h3-4,6,8,11-12,18H,5,7,9-10H2,1-2H3/t12-/m1/s1
InChIKeyIKPOWFZRTOPKCS-GFCCVEGCSA-N
MW363.51 g/mol
LogP2.99
Rot. Bonds5

About O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate

O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate (PubChem CID 88660859) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate.

Molecular Properties

Compound NameO-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate
PubChem CID88660859
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC NameO-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate
SMILESCC(C)N(CC(=O)[C@H]1CCCN1)C(=S)Oc1nc2ccccc2s1
InChIInChI=1S/C17H21N3O2S2/c1-11(2)20(10-14(21)12-7-5-9-18-12)17(23)22-16-19-13-6-3-4-8-15(13)24-16/h3-4,6,8,11-12,18H,5,7,9-10H2,1-2H3/t12-/m1/s1
InChIKeyIKPOWFZRTOPKCS-GFCCVEGCSA-N
XLogP2.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride
CID 88657360
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 103813341
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride
CID 119835338
O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid
CID 87176107
methyl 2-[propan-2-yl(pyrrolidine-2-carbonyl)amino]acetate
CID 60947765
(2R)-N-(1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxamide
CID 103808102
2-(1,3-benzothiazol-2-yloxy)-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone
CID 126483327
2-(piperidin-2-ylmethoxy)-1,3-benzothiazole;hydrochloride
CID 71636954
2-[propan-2-yl(pyrrolidine-2-carbonyl)amino]acetic acid
CID 61159901
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758

Frequently Asked Questions

What is the IUPAC name of O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate?
The IUPAC name of O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate (CID 88660859) is O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate.
What is the SMILES notation for O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate?
The canonical SMILES for O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate is CC(C)N(CC(=O)[C@H]1CCCN1)C(=S)Oc1nc2ccccc2s1.
What is the InChIKey of O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate?
The InChIKey is IKPOWFZRTOPKCS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-11(2)20(10-14(21)12-7-5-9-18-12)17(23)22-16-19-13-6-3-4-8-15(13)24-16/h3-4,6,8,11-12,18H,5,7,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate?
O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate has a molecular weight of 363.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate is sourced from PubChem (CID 88660859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).