6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole

C19H20ClN3S — CID 11268329

IUPAC6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole
SMILESC[C@@H]1CCCN1CCc1nc2ccc(-c3ccncc3Cl)cc2s1
InChIInChI=1S/C19H20ClN3S/c1-13-3-2-9-23(13)10-7-19-22-17-5-4-14(11-18(17)24-19)15-6-8-21-12-16(15)20/h4-6,8,11-13H,2-3,7,9-10H2,1H3/t13-/m1/s1
InChIKeyHWOAJNQEKHOCES-CYBMUJFWSA-N
MW357.91 g/mol
LogP5.04
Rot. Bonds4

About 6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole

6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole (PubChem CID 11268329) has the molecular formula C19H20ClN3S and a molecular weight of 357.91 g/mol. Its IUPAC name is 6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole
PubChem CID11268329
Molecular FormulaC19H20ClN3S
Molecular Weight357.91 g/mol
Exact Mass357.11
IUPAC Name6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole
SMILESC[C@@H]1CCCN1CCc1nc2ccc(-c3ccncc3Cl)cc2s1
InChIInChI=1S/C19H20ClN3S/c1-13-3-2-9-23(13)10-7-19-22-17-5-4-14(11-18(17)24-19)15-6-8-21-12-16(15)20/h4-6,8,11-13H,2-3,7,9-10H2,1H3/t13-/m1/s1
InChIKeyHWOAJNQEKHOCES-CYBMUJFWSA-N
XLogP5.04
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.91
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole (CID 11268329) is 6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole is C[C@@H]1CCCN1CCc1nc2ccc(-c3ccncc3Cl)cc2s1.
What is the InChIKey of 6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole?
The InChIKey is HWOAJNQEKHOCES-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20ClN3S/c1-13-3-2-9-23(13)10-7-19-22-17-5-4-14(11-18(17)24-19)15-6-8-21-12-16(15)20/h4-6,8,11-13H,2-3,7,9-10H2,1H3/t13-/m1/s1.
What are the key properties of 6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole?
6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole has a molecular weight of 357.91 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 11268329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).