2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid

C29H37ClN4O4S2 — CID 158049575

IUPAC2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid
SMILESC.CCOC(=O)[C@@H]1CCCCN1c1nc2ccccc2s1.Clc1nc2ccccc2s1.O=C(O)[C@@H]1CCCCN1
InChIInChI=1S/C15H18N2O2S.C7H4ClNS.C6H11NO2.CH4/c1-2-19-14(18)12-8-5-6-10-17(12)15-16-11-7-3-4-9-13(11)20-15;8-7-9-5-3-1-2-4-6(5)10-7;8-6(9)5-3-1-2-4-7-5;/h3-4,7,9,12H,2,5-6,8,10H2,1H3;1-4H;5,7H,1-4H2,(H,8,9);1H4/t12-;;5-;/m0.0./s1
InChIKeyFJHVXRIHVWRGON-HZUQZFEXSA-N
MW605.23 g/mol
LogP7.02
Rot. Bonds4

About 2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid

2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid (PubChem CID 158049575) has the molecular formula C29H37ClN4O4S2 and a molecular weight of 605.23 g/mol. Its IUPAC name is 2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid
PubChem CID158049575
Molecular FormulaC29H37ClN4O4S2
Molecular Weight605.23 g/mol
Exact Mass604.19
IUPAC Name2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid
SMILESC.CCOC(=O)[C@@H]1CCCCN1c1nc2ccccc2s1.Clc1nc2ccccc2s1.O=C(O)[C@@H]1CCCCN1
InChIInChI=1S/C15H18N2O2S.C7H4ClNS.C6H11NO2.CH4/c1-2-19-14(18)12-8-5-6-10-17(12)15-16-11-7-3-4-9-13(11)20-15;8-7-9-5-3-1-2-4-6(5)10-7;8-6(9)5-3-1-2-4-7-5;/h3-4,7,9,12H,2,5-6,8,10H2,1H3;1-4H;5,7H,1-4H2,(H,8,9);1H4/t12-;;5-;/m0.0./s1
InChIKeyFJHVXRIHVWRGON-HZUQZFEXSA-N
XLogP7.02
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.23
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid?
The IUPAC name of 2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid (CID 158049575) is 2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid.
What is the SMILES notation for 2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid?
The canonical SMILES for 2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid is C.CCOC(=O)[C@@H]1CCCCN1c1nc2ccccc2s1.Clc1nc2ccccc2s1.O=C(O)[C@@H]1CCCCN1.
What is the InChIKey of 2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid?
The InChIKey is FJHVXRIHVWRGON-HZUQZFEXSA-N. The full InChI is InChI=1S/C15H18N2O2S.C7H4ClNS.C6H11NO2.CH4/c1-2-19-14(18)12-8-5-6-10-17(12)15-16-11-7-3-4-9-13(11)20-15;8-7-9-5-3-1-2-4-6(5)10-7;8-6(9)5-3-1-2-4-7-5;/h3-4,7,9,12H,2,5-6,8,10H2,1H3;1-4H;5,7H,1-4H2,(H,8,9);1H4/t12-;;5-;/m0.0./s1.
What are the key properties of 2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid?
2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid has a molecular weight of 605.23 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-benzothiazole;ethyl (2S)-1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate;methane;(2S)-piperidine-2-carboxylic acid is sourced from PubChem (CID 158049575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).