[4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone

C18H17ClFN5OS — CID 50882627

IUPAC[4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESNNc1nc2c(N3CCN(C(=O)c4ccccc4F)CC3)c(Cl)ccc2s1
InChIInChI=1S/C18H17ClFN5OS/c19-12-5-6-14-15(22-18(23-21)27-14)16(12)24-7-9-25(10-8-24)17(26)11-3-1-2-4-13(11)20/h1-6H,7-10,21H2,(H,22,23)
InChIKeyJWSOVDROCRNIQI-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.34
Rot. Bonds3

About [4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone

[4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 50882627) has the molecular formula C18H17ClFN5OS and a molecular weight of 405.89 g/mol. Its IUPAC name is [4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
PubChem CID50882627
Molecular FormulaC18H17ClFN5OS
Molecular Weight405.89 g/mol
Exact Mass405.08
IUPAC Name[4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESNNc1nc2c(N3CCN(C(=O)c4ccccc4F)CC3)c(Cl)ccc2s1
InChIInChI=1S/C18H17ClFN5OS/c19-12-5-6-14-15(22-18(23-21)27-14)16(12)24-7-9-25(10-8-24)17(26)11-3-1-2-4-13(11)20/h1-6H,7-10,21H2,(H,22,23)
InChIKeyJWSOVDROCRNIQI-UHFFFAOYSA-N
XLogP3.34
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-phenylmethanone
CID 50882821
(2-chlorophenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539567
[4-(2,6-difluorophenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113081228
[3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea
CID 50882733
1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one
CID 50882833
[4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 50882763
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
4-(2-fluorobenzoyl)piperazine-1-carbohydrazide
CID 82304393
1-[4-(2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]ethanone
CID 50882386
[4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 50882842
(2-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753220

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone (CID 50882627) is [4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone is NNc1nc2c(N3CCN(C(=O)c4ccccc4F)CC3)c(Cl)ccc2s1.
What is the InChIKey of [4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is JWSOVDROCRNIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5OS/c19-12-5-6-14-15(22-18(23-21)27-14)16(12)24-7-9-25(10-8-24)17(26)11-3-1-2-4-13(11)20/h1-6H,7-10,21H2,(H,22,23).
What are the key properties of [4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone?
[4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 405.89 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 50882627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).