N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide

C19H16F3N3O3S — CID 91062669

IUPACN-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide
SMILESCOc1ccc(CCC(=O)N(N)C(=O)c2ccc3ncsc3c2)cc1C(F)(F)F
InChIInChI=1S/C19H16F3N3O3S/c1-28-15-6-2-11(8-13(15)19(20,21)22)3-7-17(26)25(23)18(27)12-4-5-14-16(9-12)29-10-24-14/h2,4-6,8-10H,3,7,23H2,1H3
InChIKeyDRNBRVFFPWYALM-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.80
Rot. Bonds5

About N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide

N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide (PubChem CID 91062669) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide.

Molecular Properties

Compound NameN-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide
PubChem CID91062669
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC NameN-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide
SMILESCOc1ccc(CCC(=O)N(N)C(=O)c2ccc3ncsc3c2)cc1C(F)(F)F
InChIInChI=1S/C19H16F3N3O3S/c1-28-15-6-2-11(8-13(15)19(20,21)22)3-7-17(26)25(23)18(27)12-4-5-14-16(9-12)29-10-24-14/h2,4-6,8-10H,3,7,23H2,1H3
InChIKeyDRNBRVFFPWYALM-UHFFFAOYSA-N
XLogP3.80
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one
CID 151393915
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 17414612
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8520615
N,N-diethyl-1,3-benzothiazole-6-carboxamide
CID 60635901
N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 31145157
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
CID 43959177
ethyl 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetate
CID 61012902
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
(4-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 7276691
N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549139
ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
CID 164576666

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide?
The IUPAC name of N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide (CID 91062669) is N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide.
What is the SMILES notation for N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide?
The canonical SMILES for N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide is COc1ccc(CCC(=O)N(N)C(=O)c2ccc3ncsc3c2)cc1C(F)(F)F.
What is the InChIKey of N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide?
The InChIKey is DRNBRVFFPWYALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c1-28-15-6-2-11(8-13(15)19(20,21)22)3-7-17(26)25(23)18(27)12-4-5-14-16(9-12)29-10-24-14/h2,4-6,8-10H,3,7,23H2,1H3.
What are the key properties of N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide?
N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide has a molecular weight of 423.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide is sourced from PubChem (CID 91062669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).