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

C19H19N3S2 — CID 8681588

IUPAC(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H19N3S2/c1-13-7-2-3-8-14(13)21-19(23)22-12-6-10-16(22)18-20-15-9-4-5-11-17(15)24-18/h2-5,7-9,11,16H,6,10,12H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyOXJNDMXJJUVUQE-INIZCTEOSA-N
MW353.52 g/mol
LogP5.14
Rot. Bonds2

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

(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 8681588) has the molecular formula C19H19N3S2 and a molecular weight of 353.52 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide
PubChem CID8681588
Molecular FormulaC19H19N3S2
Molecular Weight353.52 g/mol
Exact Mass353.10
IUPAC Name(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H19N3S2/c1-13-7-2-3-8-14(13)21-19(23)22-12-6-10-16(22)18-20-15-9-4-5-11-17(15)24-18/h2-5,7-9,11,16H,6,10,12H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyOXJNDMXJJUVUQE-INIZCTEOSA-N
XLogP5.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 41083351
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
(2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide
CID 94744822
2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide
CID 86986574
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide
CID 8563031
2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide
CID 48738429
methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate
CID 29140010
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
(2R)-2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)piperidine-1-carboxamide
CID 95163100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide (CID 8681588) is (2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide is Cc1ccccc1NC(=S)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is OXJNDMXJJUVUQE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3S2/c1-13-7-2-3-8-14(13)21-19(23)22-12-6-10-16(22)18-20-15-9-4-5-11-17(15)24-18/h2-5,7-9,11,16H,6,10,12H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide?
(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 353.52 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 8681588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).