(2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide

C17H17N3S3 — CID 94744822

IUPAC(2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide
SMILESS=C(NCc1cccs1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H17N3S3/c21-17(18-11-12-5-4-10-22-12)20-9-3-7-14(20)16-19-13-6-1-2-8-15(13)23-16/h1-2,4-6,8,10,14H,3,7,9,11H2,(H,18,21)/t14-/m0/s1
InChIKeyWBIFVZIGFFBFMB-AWEZNQCLSA-N
MW359.55 g/mol
LogP4.57
Rot. Bonds3

About (2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide

(2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide (PubChem CID 94744822) has the molecular formula C17H17N3S3 and a molecular weight of 359.55 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide
PubChem CID94744822
Molecular FormulaC17H17N3S3
Molecular Weight359.55 g/mol
Exact Mass359.06
IUPAC Name(2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide
SMILESS=C(NCc1cccs1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H17N3S3/c21-17(18-11-12-5-4-10-22-12)20-9-3-7-14(20)16-19-13-6-1-2-8-15(13)23-16/h1-2,4-6,8,10,14H,3,7,9,11H2,(H,18,21)/t14-/m0/s1
InChIKeyWBIFVZIGFFBFMB-AWEZNQCLSA-N
XLogP4.57
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide
CID 8770961
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide
CID 8563031
(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide
CID 8681588
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate
CID 8563060
2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 53497837
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4881613
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 6224014
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 51311903
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 134059888
N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 38609029

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide (CID 94744822) is (2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide is S=C(NCc1cccs1)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide?
The InChIKey is WBIFVZIGFFBFMB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N3S3/c21-17(18-11-12-5-4-10-22-12)20-9-3-7-14(20)16-19-13-6-1-2-8-15(13)23-16/h1-2,4-6,8,10,14H,3,7,9,11H2,(H,18,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide?
(2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide has a molecular weight of 359.55 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 94744822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).