2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C18H15ClN2OS2 — CID 1086993

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)N1CCCc2ccccc21
InChIInChI=1S/C18H15ClN2OS2/c19-13-7-8-16-14(10-13)20-18(24-16)23-11-17(22)21-9-3-5-12-4-1-2-6-15(12)21/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyLDBPOROUSOKIAD-UHFFFAOYSA-N
MW374.92 g/mol
LogP5.02
Rot. Bonds3

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 1086993) has the molecular formula C18H15ClN2OS2 and a molecular weight of 374.92 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID1086993
Molecular FormulaC18H15ClN2OS2
Molecular Weight374.92 g/mol
Exact Mass374.03
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)N1CCCc2ccccc21
InChIInChI=1S/C18H15ClN2OS2/c19-13-7-8-16-14(10-13)20-18(24-16)23-11-17(22)21-9-3-5-12-4-1-2-6-15(12)21/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyLDBPOROUSOKIAD-UHFFFAOYSA-N
XLogP5.02
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.92
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 1086993) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CSc1nc2cc(Cl)ccc2s1)N1CCCc2ccccc21.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is LDBPOROUSOKIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2OS2/c19-13-7-8-16-14(10-13)20-18(24-16)23-11-17(22)21-9-3-5-12-4-1-2-6-15(12)21/h1-2,4,6-8,10H,3,5,9,11H2.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 374.92 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 1086993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).