N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide

C17H15Cl2N3O3S2 — CID 43953418

IUPACN'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide
SMILESCc1c(Cl)ccc2sc(NNC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C17H15Cl2N3O3S2/c1-10-13(19)6-7-14-16(10)20-17(26-14)22-21-15(23)8-9-27(24,25)12-4-2-11(18)3-5-12/h2-7H,8-9H2,1H3,(H,20,22)(H,21,23)
InChIKeyVWJZRPTWKULEKG-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.22
Rot. Bonds6

About N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide

N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide (PubChem CID 43953418) has the molecular formula C17H15Cl2N3O3S2 and a molecular weight of 444.37 g/mol. Its IUPAC name is N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide.

Molecular Properties

Compound NameN'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide
PubChem CID43953418
Molecular FormulaC17H15Cl2N3O3S2
Molecular Weight444.37 g/mol
Exact Mass442.99
IUPAC NameN'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide
SMILESCc1c(Cl)ccc2sc(NNC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C17H15Cl2N3O3S2/c1-10-13(19)6-7-14-16(10)20-17(26-14)22-21-15(23)8-9-27(24,25)12-4-2-11(18)3-5-12/h2-7H,8-9H2,1H3,(H,20,22)(H,21,23)
InChIKeyVWJZRPTWKULEKG-UHFFFAOYSA-N
XLogP4.22
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254392
N'-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanehydrazide
CID 7599888
4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide
CID 41319706
N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide
CID 43953452
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579507
3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 41151675
4-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192526
3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938501
2-(4-chlorophenyl)sulfonyl-N'-(4,6-difluoro-1,3-benzothiazol-2-yl)acetohydrazide
CID 43953398
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 7267223
3-(4-chlorophenyl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 16551103
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 16552582

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide?
The IUPAC name of N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide (CID 43953418) is N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide.
What is the SMILES notation for N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide?
The canonical SMILES for N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide is Cc1c(Cl)ccc2sc(NNC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12.
What is the InChIKey of N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide?
The InChIKey is VWJZRPTWKULEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3S2/c1-10-13(19)6-7-14-16(10)20-17(26-14)22-21-15(23)8-9-27(24,25)12-4-2-11(18)3-5-12/h2-7H,8-9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide?
N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide has a molecular weight of 444.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide is sourced from PubChem (CID 43953418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).