2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole

C14H18N2S — CID 170688104

IUPAC2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole
SMILESCC(C)c1nc2c(N3CCCC3)cccc2s1
InChIInChI=1S/C14H18N2S/c1-10(2)14-15-13-11(16-8-3-4-9-16)6-5-7-12(13)17-14/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyOEBQSCWQFUMZQP-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.02
Rot. Bonds2

About 2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole

2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole (PubChem CID 170688104) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole
PubChem CID170688104
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole
SMILESCC(C)c1nc2c(N3CCCC3)cccc2s1
InChIInChI=1S/C14H18N2S/c1-10(2)14-15-13-11(16-8-3-4-9-16)6-5-7-12(13)17-14/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyOEBQSCWQFUMZQP-UHFFFAOYSA-N
XLogP4.02
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole?
The IUPAC name of 2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole (CID 170688104) is 2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole.
What is the SMILES notation for 2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole?
The canonical SMILES for 2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole is CC(C)c1nc2c(N3CCCC3)cccc2s1.
What is the InChIKey of 2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole?
The InChIKey is OEBQSCWQFUMZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-10(2)14-15-13-11(16-8-3-4-9-16)6-5-7-12(13)17-14/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole?
2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole has a molecular weight of 246.38 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole is sourced from PubChem (CID 170688104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).