2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide

C19H18ClN3OS — CID 86986574

IUPAC2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H18ClN3OS/c1-12-13(20)6-4-8-14(12)22-19(24)23-11-5-9-16(23)18-21-15-7-2-3-10-17(15)25-18/h2-4,6-8,10,16H,5,9,11H2,1H3,(H,22,24)
InChIKeyUDFDBQZEYXQUTO-UHFFFAOYSA-N
MW371.89 g/mol
LogP5.63
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide

2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 86986574) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide
PubChem CID86986574
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H18ClN3OS/c1-12-13(20)6-4-8-14(12)22-19(24)23-11-5-9-16(23)18-21-15-7-2-3-10-17(15)25-18/h2-4,6-8,10,16H,5,9,11H2,1H3,(H,22,24)
InChIKeyUDFDBQZEYXQUTO-UHFFFAOYSA-N
XLogP5.63
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate
CID 29140010
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide
CID 48738429
(2S)-2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)piperidine-1-carboxamide
CID 97201686
(2R)-2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)piperidine-1-carboxamide
CID 95163100
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide
CID 8681588
2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
CID 87000038
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide
CID 51662739
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 25377292

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide (CID 86986574) is 2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide is Cc1c(Cl)cccc1NC(=O)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is UDFDBQZEYXQUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c1-12-13(20)6-4-8-14(12)22-19(24)23-11-5-9-16(23)18-21-15-7-2-3-10-17(15)25-18/h2-4,6-8,10,16H,5,9,11H2,1H3,(H,22,24).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide?
2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 371.89 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 86986574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).