2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone

C19H17ClN2O3S3 — CID 29351616

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)CSc3nc4cc(Cl)ccc4s3)ccc21
InChIInChI=1S/C19H17ClN2O3S3/c1-28(24,25)22-8-2-3-12-9-13(4-6-16(12)22)17(23)11-26-19-21-15-10-14(20)5-7-18(15)27-19/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyZMKVDEYQLCAXKO-UHFFFAOYSA-N
MW453.01 g/mol
LogP4.64
Rot. Bonds5

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone (PubChem CID 29351616) has the molecular formula C19H17ClN2O3S3 and a molecular weight of 453.01 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
PubChem CID29351616
Molecular FormulaC19H17ClN2O3S3
Molecular Weight453.01 g/mol
Exact Mass452.01
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)CSc3nc4cc(Cl)ccc4s3)ccc21
InChIInChI=1S/C19H17ClN2O3S3/c1-28(24,25)22-8-2-3-12-9-13(4-6-16(12)22)17(23)11-26-19-21-15-10-14(20)5-7-18(15)27-19/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyZMKVDEYQLCAXKO-UHFFFAOYSA-N
XLogP4.64
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 52728116
3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 29390402
3-ethyl-5,6-dimethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 29466192
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 40772318
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 55996768
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 29389236
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
CID 46810302
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25497877
N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3940496
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 41061350

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone (CID 29351616) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone is CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nc4cc(Cl)ccc4s3)ccc21.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone?
The InChIKey is ZMKVDEYQLCAXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S3/c1-28(24,25)22-8-2-3-12-9-13(4-6-16(12)22)17(23)11-26-19-21-15-10-14(20)5-7-18(15)27-19/h4-7,9-10H,2-3,8,11H2,1H3.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone has a molecular weight of 453.01 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone is sourced from PubChem (CID 29351616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).