3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C21H19ClN4O3S — CID 43983388

IUPAC3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)nc12
InChIInChI=1S/C21H19ClN4O3S/c1-13-14(22)6-7-17-19(13)23-20(30-17)25-10-8-24(9-11-25)18(27)12-26-15-4-2-3-5-16(15)29-21(26)28/h2-7H,8-12H2,1H3
InChIKeyDAPLXXAFKRIVSA-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.51
Rot. Bonds3

About 3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 43983388) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID43983388
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)nc12
InChIInChI=1S/C21H19ClN4O3S/c1-13-14(22)6-7-17-19(13)23-20(30-17)25-10-8-24(9-11-25)18(27)12-26-15-4-2-3-5-16(15)29-21(26)28/h2-7H,8-12H2,1H3
InChIKeyDAPLXXAFKRIVSA-UHFFFAOYSA-N
XLogP3.51
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7577791
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 41027582
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987549
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982859
3-[2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 91780343
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597396
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41027453
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597088
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362811
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719243

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 43983388) is 3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is Cc1c(Cl)ccc2sc(N3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)nc12.
What is the InChIKey of 3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is DAPLXXAFKRIVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-13-14(22)6-7-17-19(13)23-20(30-17)25-10-8-24(9-11-25)18(27)12-26-15-4-2-3-5-16(15)29-21(26)28/h2-7H,8-12H2,1H3.
What are the key properties of 3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 442.93 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 43983388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).