N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

C32H33FN2O2S2 — CID 5164809

IUPACN-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
SMILESO=C(NCCCSC1CCCCC1)c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C32H33FN2O2S2/c33-27-12-5-4-9-25(27)22-35-28-13-6-7-14-29(28)39-30(32(35)37)21-23-15-17-24(18-16-23)31(36)34-19-8-20-38-26-10-2-1-3-11-26/h4-7,9,12-18,21,26H,1-3,8,10-11,19-20,22H2,(H,34,36)
InChIKeyRBEPAYSDSSFRDP-UHFFFAOYSA-N
MW560.76 g/mol
LogP7.69
Rot. Bonds9

About N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 5164809) has the molecular formula C32H33FN2O2S2 and a molecular weight of 560.76 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
PubChem CID5164809
Molecular FormulaC32H33FN2O2S2
Molecular Weight560.76 g/mol
Exact Mass560.20
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
SMILESO=C(NCCCSC1CCCCC1)c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C32H33FN2O2S2/c33-27-12-5-4-9-25(27)22-35-28-13-6-7-14-29(28)39-30(32(35)37)21-23-15-17-24(18-16-23)31(36)34-19-8-20-38-26-10-2-1-3-11-26/h4-7,9,12-18,21,26H,1-3,8,10-11,19-20,22H2,(H,34,36)
InChIKeyRBEPAYSDSSFRDP-UHFFFAOYSA-N
XLogP7.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.76
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide
CID 6257575
4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide
CID 46249986
4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92657017
N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 98365486
N-[2-(cyclohexen-1-yl)ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46249985
4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]benzamide
CID 5048283
N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 67546063
N-(3-cyclohexylsulfanylpropyl)-2-[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372885
4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3647483
N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 67379129
N-(3-butylsulfanylpropyl)-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46372735
N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46250030

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 5164809) is N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is O=C(NCCCSC1CCCCC1)c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
The InChIKey is RBEPAYSDSSFRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O2S2/c33-27-12-5-4-9-25(27)22-35-28-13-6-7-14-29(28)39-30(32(35)37)21-23-15-17-24(18-16-23)31(36)34-19-8-20-38-26-10-2-1-3-11-26/h4-7,9,12-18,21,26H,1-3,8,10-11,19-20,22H2,(H,34,36).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 560.76 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 5164809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).