1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one

C17H22ClN5OS — CID 50882833

IUPAC1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2c(Cl)ccc3sc(NN=C(C)C)nc23)CC1
InChIInChI=1S/C17H22ClN5OS/c1-4-14(24)22-7-9-23(10-8-22)16-12(18)5-6-13-15(16)19-17(25-13)21-20-11(2)3/h5-6H,4,7-10H2,1-3H3,(H,19,21)
InChIKeyMMZQHARMIOLNTC-UHFFFAOYSA-N
MW379.92 g/mol
LogP3.82
Rot. Bonds4

About 1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one

1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 50882833) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one
PubChem CID50882833
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC Name1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2c(Cl)ccc3sc(NN=C(C)C)nc23)CC1
InChIInChI=1S/C17H22ClN5OS/c1-4-14(24)22-7-9-23(10-8-22)16-12(18)5-6-13-15(16)19-17(25-13)21-20-11(2)3/h5-6H,4,7-10H2,1-3H3,(H,19,21)
InChIKeyMMZQHARMIOLNTC-UHFFFAOYSA-N
XLogP3.82
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 50882627
[4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-phenylmethanone
CID 50882821
[4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 50882842
[4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 50882763
1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 143061636
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 43982860
1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 7540493
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7577791
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597396
1-[4-(2,6-difluorophenyl)piperazin-1-yl]propan-1-one
CID 113081212
1-[4-(2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]ethanone
CID 50882386

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one (CID 50882833) is 1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2c(Cl)ccc3sc(NN=C(C)C)nc23)CC1.
What is the InChIKey of 1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is MMZQHARMIOLNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c1-4-14(24)22-7-9-23(10-8-22)16-12(18)5-6-13-15(16)19-17(25-13)21-20-11(2)3/h5-6H,4,7-10H2,1-3H3,(H,19,21).
What are the key properties of 1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 379.92 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 50882833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).