(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C19H18ClN3O2S2 — CID 2461074

IUPAC(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCN(C(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C19H18ClN3O2S2/c1-2-22(19-21-13-11-12(20)7-8-15(13)27-19)17(24)14-5-3-9-23(14)18(25)16-6-4-10-26-16/h4,6-8,10-11,14H,2-3,5,9H2,1H3/t14-/m0/s1
InChIKeyKXSKMKQRROCSGJ-AWEZNQCLSA-N
MW419.96 g/mol
LogP4.67
Rot. Bonds4

About (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 2461074) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID2461074
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC Name(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCN(C(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C19H18ClN3O2S2/c1-2-22(19-21-13-11-12(20)7-8-15(13)27-19)17(24)14-5-3-9-23(14)18(25)16-6-4-10-26-16/h4,6-8,10-11,14H,2-3,5,9H2,1H3/t14-/m0/s1
InChIKeyKXSKMKQRROCSGJ-AWEZNQCLSA-N
XLogP4.67
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 2461074) is (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CCN(C(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is KXSKMKQRROCSGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-2-22(19-21-13-11-12(20)7-8-15(13)27-19)17(24)14-5-3-9-23(14)18(25)16-6-4-10-26-16/h4,6-8,10-11,14H,2-3,5,9H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 419.96 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 2461074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).