N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide

C19H18ClN3O3S — CID 32932403

IUPACN'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide
SMILESCOc1cc(Cl)ccc1C(=O)NNC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C19H18ClN3O3S/c1-26-15-11-12(20)9-10-13(15)19(25)23-22-17(24)7-4-8-18-21-14-5-2-3-6-16(14)27-18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,22,24)(H,23,25)
InChIKeyPTJKROKFVVNCHK-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.74
Rot. Bonds6

About N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide

N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide (PubChem CID 32932403) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide
PubChem CID32932403
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC NameN'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide
SMILESCOc1cc(Cl)ccc1C(=O)NNC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C19H18ClN3O3S/c1-26-15-11-12(20)9-10-13(15)19(25)23-22-17(24)7-4-8-18-21-14-5-2-3-6-16(14)27-18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,22,24)(H,23,25)
InChIKeyPTJKROKFVVNCHK-UHFFFAOYSA-N
XLogP3.74
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-5-chloro-2-methoxybenzohydrazide
CID 9278562
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide
CID 25443132
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide
CID 25442490
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27689131
4-chloro-2-methoxy-N'-(4-oxo-4-phenylbutanoyl)benzohydrazide
CID 29281321
4-chloro-2-methoxy-N'-(2-phenoxyacetyl)benzohydrazide
CID 29279191
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 55639678
N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide
CID 9472811
4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide
CID 55904712
N-(3-amino-4-methoxyphenyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119418973
4-chloro-N'-[2-(2,4-dichlorophenyl)acetyl]-2-methoxybenzohydrazide
CID 31956715

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide?
The IUPAC name of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide (CID 32932403) is N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide.
What is the SMILES notation for N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide?
The canonical SMILES for N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide is COc1cc(Cl)ccc1C(=O)NNC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide?
The InChIKey is PTJKROKFVVNCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-26-15-11-12(20)9-10-13(15)19(25)23-22-17(24)7-4-8-18-21-14-5-2-3-6-16(14)27-18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide?
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide has a molecular weight of 403.89 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide is sourced from PubChem (CID 32932403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).