6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole

C16H13ClN2S — CID 43969159

IUPAC6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole
SMILESClc1ccc2nc(N3CCCc4ccccc43)sc2c1
InChIInChI=1S/C16H13ClN2S/c17-12-7-8-13-15(10-12)20-16(18-13)19-9-3-5-11-4-1-2-6-14(11)19/h1-2,4,6-8,10H,3,5,9H2
InChIKeyPIVLDDUBUYZJRS-UHFFFAOYSA-N
MW300.81 g/mol
LogP5.03
Rot. Bonds1

About 6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole

6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole (PubChem CID 43969159) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole
PubChem CID43969159
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole
SMILESClc1ccc2nc(N3CCCc4ccccc43)sc2c1
InChIInChI=1S/C16H13ClN2S/c17-12-7-8-13-15(10-12)20-16(18-13)19-9-3-5-11-4-1-2-6-14(11)19/h1-2,4,6-8,10H,3,5,9H2
InChIKeyPIVLDDUBUYZJRS-UHFFFAOYSA-N
XLogP5.03
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.81
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole (CID 43969159) is 6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole is Clc1ccc2nc(N3CCCc4ccccc43)sc2c1.
What is the InChIKey of 6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole?
The InChIKey is PIVLDDUBUYZJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-12-7-8-13-15(10-12)20-16(18-13)19-9-3-5-11-4-1-2-6-14(11)19/h1-2,4,6-8,10H,3,5,9H2.
What are the key properties of 6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole?
6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole has a molecular weight of 300.81 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 43969159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).