4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride

C18H18ClFN4OS — CID 25259297

IUPAC4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride
SMILESCC(C)/N=C(\N)c1ccc2nc(NC(=O)c3ccc(F)cc3)sc2c1.Cl
InChIInChI=1S/C18H17FN4OS.ClH/c1-10(2)21-16(20)12-5-8-14-15(9-12)25-18(22-14)23-17(24)11-3-6-13(19)7-4-11;/h3-10H,1-2H3,(H2,20,21)(H,22,23,24);1H
InChIKeyGFQUWXBERQGLJB-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.22
Rot. Bonds4

About 4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride

4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride (PubChem CID 25259297) has the molecular formula C18H18ClFN4OS and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride
PubChem CID25259297
Molecular FormulaC18H18ClFN4OS
Molecular Weight392.89 g/mol
Exact Mass392.09
IUPAC Name4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride
SMILESCC(C)/N=C(\N)c1ccc2nc(NC(=O)c3ccc(F)cc3)sc2c1.Cl
InChIInChI=1S/C18H17FN4OS.ClH/c1-10(2)21-16(20)12-5-8-14-15(9-12)25-18(22-14)23-17(24)11-3-6-13(19)7-4-11;/h3-10H,1-2H3,(H2,20,21)(H,22,23,24);1H
InChIKeyGFQUWXBERQGLJB-UHFFFAOYSA-N
XLogP4.22
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride
CID 25259304
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 2996365
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121044601
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 8006451
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-fluorobenzamide
CID 3594581
2-amino-N-(4-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 60636089
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235419
4-(carbamoylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 78768294
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride (CID 25259297) is 4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride is CC(C)/N=C(\N)c1ccc2nc(NC(=O)c3ccc(F)cc3)sc2c1.Cl.
What is the InChIKey of 4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride?
The InChIKey is GFQUWXBERQGLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS.ClH/c1-10(2)21-16(20)12-5-8-14-15(9-12)25-18(22-14)23-17(24)11-3-6-13(19)7-4-11;/h3-10H,1-2H3,(H2,20,21)(H,22,23,24);1H.
What are the key properties of 4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride?
4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride has a molecular weight of 392.89 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 25259297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).