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

C19H16F3N3O3S — CID 68663100

IUPACN'-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide
SMILESCOc1ccc(CCC(=O)NNC(=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)24-25-18(27)12-4-5-14-16(9-12)29-10-23-14/h2,4-6,8-10H,3,7H2,1H3,(H,24,26)(H,25,27)
InChIKeyPJZJPSFXKKVRNU-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.72
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 68663100) 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 CID68663100
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)NNC(=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)24-25-18(27)12-4-5-14-16(9-12)29-10-23-14/h2,4-6,8-10H,3,7H2,1H3,(H,24,26)(H,25,27)
InChIKeyPJZJPSFXKKVRNU-UHFFFAOYSA-N
XLogP3.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.72
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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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 68663100) 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)NNC(=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 PJZJPSFXKKVRNU-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)24-25-18(27)12-4-5-14-16(9-12)29-10-23-14/h2,4-6,8-10H,3,7H2,1H3,(H,24,26)(H,25,27).
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 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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 68663100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).