7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole

C12H13ClN2S — CID 102780700

IUPAC7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole
SMILESCC1CCNC1c1nc2cccc(Cl)c2s1
InChIInChI=1S/C12H13ClN2S/c1-7-5-6-14-10(7)12-15-9-4-2-3-8(13)11(9)16-12/h2-4,7,10,14H,5-6H2,1H3
InChIKeyBABMAWVYOZQOTC-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.62
Rot. Bonds1

About 7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole

7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole (PubChem CID 102780700) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole
PubChem CID102780700
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole
SMILESCC1CCNC1c1nc2cccc(Cl)c2s1
InChIInChI=1S/C12H13ClN2S/c1-7-5-6-14-10(7)12-15-9-4-2-3-8(13)11(9)16-12/h2-4,7,10,14H,5-6H2,1H3
InChIKeyBABMAWVYOZQOTC-UHFFFAOYSA-N
XLogP3.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole?
The IUPAC name of 7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole (CID 102780700) is 7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole?
The canonical SMILES for 7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole is CC1CCNC1c1nc2cccc(Cl)c2s1.
What is the InChIKey of 7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole?
The InChIKey is BABMAWVYOZQOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-7-5-6-14-10(7)12-15-9-4-2-3-8(13)11(9)16-12/h2-4,7,10,14H,5-6H2,1H3.
What are the key properties of 7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole?
7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole has a molecular weight of 252.77 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 102780700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).