N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide

C23H27ClN4O2S — CID 50880905

IUPACN-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide
SMILESCC/C(C)=N\Nc1nc2cc(C)c(NC(=O)COc3c(C)cc(C)cc3Cl)c(C)c2s1
InChIInChI=1S/C23H27ClN4O2S/c1-7-15(5)27-28-23-25-18-10-13(3)20(16(6)22(18)31-23)26-19(29)11-30-21-14(4)8-12(2)9-17(21)24/h8-10H,7,11H2,1-6H3,(H,25,28)(H,26,29)/b27-15-
InChIKeyPQFMLHPLZFDJKT-DICXZTSXSA-N
MW459.02 g/mol
LogP6.40
Rot. Bonds7

About N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide

N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide (PubChem CID 50880905) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide
PubChem CID50880905
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC NameN-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide
SMILESCC/C(C)=N\Nc1nc2cc(C)c(NC(=O)COc3c(C)cc(C)cc3Cl)c(C)c2s1
InChIInChI=1S/C23H27ClN4O2S/c1-7-15(5)27-28-23-25-18-10-13(3)20(16(6)22(18)31-23)26-19(29)11-30-21-14(4)8-12(2)9-17(21)24/h8-10H,7,11H2,1-6H3,(H,25,28)(H,26,29)/b27-15-
InChIKeyPQFMLHPLZFDJKT-DICXZTSXSA-N
XLogP6.40
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.02
LogP ≤ 56.40
H-Bond Donors ≤ 52
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

N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 95733266
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(3,5-dimethylphenoxy)acetamide
CID 50880959
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
CID 50880933
2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50880946
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 50880230
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
CID 50880234
N-[(Z)-butan-2-ylideneamino]-5,7-dimethyl-1,3-benzothiazol-2-amine
CID 50880235
2-(4-bromophenoxy)-N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide
CID 95733279
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-3-propoxybenzamide
CID 50880609
2-(4-bromo-2,6-dimethylphenoxy)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 1191397
N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)acetamide
CID 50881024
N-(2-chloro-4,6-dimethylphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19178203

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide?
The IUPAC name of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide (CID 50880905) is N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide?
The canonical SMILES for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide is CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)COc3c(C)cc(C)cc3Cl)c(C)c2s1.
What is the InChIKey of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide?
The InChIKey is PQFMLHPLZFDJKT-DICXZTSXSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-7-15(5)27-28-23-25-18-10-13(3)20(16(6)22(18)31-23)26-19(29)11-30-21-14(4)8-12(2)9-17(21)24/h8-10H,7,11H2,1-6H3,(H,25,28)(H,26,29)/b27-15-.
What are the key properties of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide?
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide has a molecular weight of 459.02 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(2-chloro-4,6-dimethylphenoxy)acetamide is sourced from PubChem (CID 50880905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).