3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one

C19H18ClN3OS — CID 166201722

IUPAC3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCc2nc3cc(Cl)ccc3s2)c2ccccc21
InChIInChI=1S/C19H18ClN3OS/c1-22-10-11-23(16-5-3-2-4-15(16)22)19(24)9-8-18-21-14-12-13(20)6-7-17(14)25-18/h2-7,12H,8-11H2,1H3
InChIKeyTYQSLDSNRYUNRN-UHFFFAOYSA-N
MW371.89 g/mol
LogP4.37
Rot. Bonds3

About 3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one

3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one (PubChem CID 166201722) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
PubChem CID166201722
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCc2nc3cc(Cl)ccc3s2)c2ccccc21
InChIInChI=1S/C19H18ClN3OS/c1-22-10-11-23(16-5-3-2-4-15(16)22)19(24)9-8-18-21-14-12-13(20)6-7-17(14)25-18/h2-7,12H,8-11H2,1H3
InChIKeyTYQSLDSNRYUNRN-UHFFFAOYSA-N
XLogP4.37
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-Benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2095566
10-[(1,3-benzothiazol-2-ylthio)acetyl]-2-chloro-10H-phenothiazine
CID 1834960
2-(5-Chloro-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)-ethanone
CID 1086993
1-[4-(1,3-Benzothiazol-2-yl)piperidino]-2-[(2-chlorophenyl)sulfanyl]-1-ethanone
CID 1479988
1-[4-(1,3-Benzothiazol-2-yl)piperidino]-2-[(2,4-dichlorophenyl)sulfanyl]-1-ethanone
CID 1479989
4-(1,3-Benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2099902
2-[4-[4-(4-Chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazole
CID 60165416
1-(1,3-Benzothiazol-2-yl)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 60165539
1-(1,3-Benzothiazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentan-1-one
CID 60165681
2-[3-[4-(4-Chlorophenyl)piperazin-1-yl]propyl]-1,3-benzothiazole
CID 60167166
3-(1,3-benzothiazol-2-yl)-N-methyl-N-phenylpropanamide
CID 882278
1-[4-(1,3-Benzothiazol-2-yl)piperidino]-2-[(4-chlorophenyl)sulfanyl]-1-ethanone
CID 1489055

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one?
The IUPAC name of 3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one (CID 166201722) is 3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one.
What is the SMILES notation for 3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one?
The canonical SMILES for 3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one is CN1CCN(C(=O)CCc2nc3cc(Cl)ccc3s2)c2ccccc21.
What is the InChIKey of 3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one?
The InChIKey is TYQSLDSNRYUNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c1-22-10-11-23(16-5-3-2-4-15(16)22)19(24)9-8-18-21-14-12-13(20)6-7-17(14)25-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one?
3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one has a molecular weight of 371.89 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-benzothiazol-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one is sourced from PubChem (CID 166201722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).