N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide

C19H19FN4OS — CID 50880111

IUPACN-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide
SMILESCC(C)=NNc1nc2cc(C)c(NC(=O)c3cccc(F)c3)c(C)c2s1
InChIInChI=1S/C19H19FN4OS/c1-10(2)23-24-19-21-15-8-11(3)16(12(4)17(15)26-19)22-18(25)13-6-5-7-14(20)9-13/h5-9H,1-4H3,(H,21,24)(H,22,25)
InChIKeyHWUHPISZINHDPW-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.11
Rot. Bonds4

About N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide

N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide (PubChem CID 50880111) has the molecular formula C19H19FN4OS and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide
PubChem CID50880111
Molecular FormulaC19H19FN4OS
Molecular Weight370.45 g/mol
Exact Mass370.13
IUPAC NameN-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide
SMILESCC(C)=NNc1nc2cc(C)c(NC(=O)c3cccc(F)c3)c(C)c2s1
InChIInChI=1S/C19H19FN4OS/c1-10(2)23-24-19-21-15-8-11(3)16(12(4)17(15)26-19)22-18(25)13-6-5-7-14(20)9-13/h5-9H,1-4H3,(H,21,24)(H,22,25)
InChIKeyHWUHPISZINHDPW-UHFFFAOYSA-N
XLogP5.11
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-propoxybenzamide
CID 50880579
N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-4-propan-2-yloxybenzamide
CID 50880662
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-3-propoxybenzamide
CID 50880609
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
CID 50880234
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 50880230
4-ethyl-N-(2-hydrazinyl-5,7-dimethyl-1,3-benzothiazol-6-yl)benzamide
CID 50880365
3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
N-(2-hydrazinyl-5,7-dimethyl-1,3-benzothiazol-6-yl)-4-methoxybenzamide
CID 50880720
N-[(Z)-1-(3-fluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 29223445
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]benzamide
CID 50882100
N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 112845668
N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-4-bromobenzamide
CID 50880143

Frequently Asked Questions

What is the IUPAC name of N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide?
The IUPAC name of N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide (CID 50880111) is N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide is CC(C)=NNc1nc2cc(C)c(NC(=O)c3cccc(F)c3)c(C)c2s1.
What is the InChIKey of N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide?
The InChIKey is HWUHPISZINHDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4OS/c1-10(2)23-24-19-21-15-8-11(3)16(12(4)17(15)26-19)22-18(25)13-6-5-7-14(20)9-13/h5-9H,1-4H3,(H,21,24)(H,22,25).
What are the key properties of N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide?
N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide has a molecular weight of 370.45 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]-3-fluorobenzamide is sourced from PubChem (CID 50880111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).