1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone

C18H21Cl2N3O3S2 — CID 158873465

IUPAC1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone
SMILESCCN(CC)CCCS(=O)(=O)CC(=O)c1cn2c(n1)sc1c(Cl)c(Cl)ccc12
InChIInChI=1S/C18H21Cl2N3O3S2/c1-3-22(4-2)8-5-9-28(25,26)11-15(24)13-10-23-14-7-6-12(19)16(20)17(14)27-18(23)21-13/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyJCDDCWGTLAYBPM-UHFFFAOYSA-N
MW462.42 g/mol
LogP4.19
Rot. Bonds9

About 1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone

1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone (PubChem CID 158873465) has the molecular formula C18H21Cl2N3O3S2 and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone.

Molecular Properties

Compound Name1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone
PubChem CID158873465
Molecular FormulaC18H21Cl2N3O3S2
Molecular Weight462.42 g/mol
Exact Mass461.04
IUPAC Name1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone
SMILESCCN(CC)CCCS(=O)(=O)CC(=O)c1cn2c(n1)sc1c(Cl)c(Cl)ccc12
InChIInChI=1S/C18H21Cl2N3O3S2/c1-3-22(4-2)8-5-9-28(25,26)11-15(24)13-10-23-14-7-6-12(19)16(20)17(14)27-18(23)21-13/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyJCDDCWGTLAYBPM-UHFFFAOYSA-N
XLogP4.19
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone?
The IUPAC name of 1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone (CID 158873465) is 1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone.
What is the SMILES notation for 1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone?
The canonical SMILES for 1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone is CCN(CC)CCCS(=O)(=O)CC(=O)c1cn2c(n1)sc1c(Cl)c(Cl)ccc12.
What is the InChIKey of 1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone?
The InChIKey is JCDDCWGTLAYBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3S2/c1-3-22(4-2)8-5-9-28(25,26)11-15(24)13-10-23-14-7-6-12(19)16(20)17(14)27-18(23)21-13/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone?
1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone has a molecular weight of 462.42 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dichloroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2-[3-(diethylamino)propylsulfonyl]ethanone is sourced from PubChem (CID 158873465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).