2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole

C15H16N2S — CID 62541233

IUPAC2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole
SMILESc1ccc2c(c1)CCc1sc(C3CCCN3)nc1-2
InChIInChI=1S/C15H16N2S/c1-2-5-11-10(4-1)7-8-13-14(11)17-15(18-13)12-6-3-9-16-12/h1-2,4-5,12,16H,3,6-9H2
InChIKeyAOPRTEHSONJULV-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.33
Rot. Bonds1

About 2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole

2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole (PubChem CID 62541233) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole
PubChem CID62541233
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole
SMILESc1ccc2c(c1)CCc1sc(C3CCCN3)nc1-2
InChIInChI=1S/C15H16N2S/c1-2-5-11-10(4-1)7-8-13-14(11)17-15(18-13)12-6-3-9-16-12/h1-2,4-5,12,16H,3,6-9H2
InChIKeyAOPRTEHSONJULV-UHFFFAOYSA-N
XLogP3.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102748312
2-piperidin-2-yl-4,5-dihydrofuro[3,2-e][1,3]benzothiazole
CID 113315254
2-[(2R)-pyrrolidin-2-yl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 42078499
4-(4-chlorophenyl)-5-methyl-2-pyrrolidin-2-yl-1,3-thiazole
CID 62542301
4,4-dimethyl-2-piperidin-2-ylchromeno[4,3-d][1,3]thiazole
CID 81140549
5-methyl-4-(4-methylphenyl)-2-piperidin-2-yl-1,3-thiazole
CID 55084812
N-cyclopropyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine
CID 62941997
2-piperidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole
CID 62541413
4-(2,5-difluorophenyl)-5-methyl-2-pyrrolidin-2-yl-1,3-thiazole
CID 102554205
5-phenyl-2-pyrrolidin-2-yl-[1,3]thiazolo[5,4-b]pyridine;hydrochloride
CID 141180220
2-(azepan-2-yl)-[1,3]thiazolo[5,4-b]pyridine
CID 65335157
2-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
CID 7047975

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole?
The IUPAC name of 2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole (CID 62541233) is 2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole?
The canonical SMILES for 2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole is c1ccc2c(c1)CCc1sc(C3CCCN3)nc1-2.
What is the InChIKey of 2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole?
The InChIKey is AOPRTEHSONJULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-2-5-11-10(4-1)7-8-13-14(11)17-15(18-13)12-6-3-9-16-12/h1-2,4-5,12,16H,3,6-9H2.
What are the key properties of 2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole?
2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole has a molecular weight of 256.37 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-yl-4,5-dihydrobenzo[e][1,3]benzothiazole is sourced from PubChem (CID 62541233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).