(2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one

C35H40N2O2S — CID 58538988

IUPAC(2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
SMILESCc1cccc(CN2C(=O)/C(=C/c3ccccc3)Sc3ccc(C(=O)CCCCN(C)C4CCCCC4)cc32)c1
InChIInChI=1S/C35H40N2O2S/c1-26-12-11-15-28(22-26)25-37-31-24-29(32(38)18-9-10-21-36(2)30-16-7-4-8-17-30)19-20-33(31)40-34(35(37)39)23-27-13-5-3-6-14-27/h3,5-6,11-15,19-20,22-24,30H,4,7-10,16-18,21,25H2,1-2H3/b34-23-
InChIKeyKNZHJLYASRHCGL-XSVYLIDLSA-N
MW552.78 g/mol
LogP8.29
Rot. Bonds10

About (2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one

(2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one (PubChem CID 58538988) has the molecular formula C35H40N2O2S and a molecular weight of 552.78 g/mol. Its IUPAC name is (2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
PubChem CID58538988
Molecular FormulaC35H40N2O2S
Molecular Weight552.78 g/mol
Exact Mass552.28
IUPAC Name(2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
SMILESCc1cccc(CN2C(=O)/C(=C/c3ccccc3)Sc3ccc(C(=O)CCCCN(C)C4CCCCC4)cc32)c1
InChIInChI=1S/C35H40N2O2S/c1-26-12-11-15-28(22-26)25-37-31-24-29(32(38)18-9-10-21-36(2)30-16-7-4-8-17-30)19-20-33(31)40-34(35(37)39)23-27-13-5-3-6-14-27/h3,5-6,11-15,19-20,22-24,30H,4,7-10,16-18,21,25H2,1-2H3/b34-23-
InChIKeyKNZHJLYASRHCGL-XSVYLIDLSA-N
XLogP8.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.78
LogP ≤ 58.29
H-Bond Donors ≤ 50
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

(2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 58538908
(2Z)-2-benzylidene-N-(2,3-dimethylcyclohexyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6086400
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 98365812
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide
CID 6034330
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6086407
(2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374402
N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 171153630
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374389
2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4595373
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6159753
(2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374384
4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070495

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one (CID 58538988) is (2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one is Cc1cccc(CN2C(=O)/C(=C/c3ccccc3)Sc3ccc(C(=O)CCCCN(C)C4CCCCC4)cc32)c1.
What is the InChIKey of (2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?
The InChIKey is KNZHJLYASRHCGL-XSVYLIDLSA-N. The full InChI is InChI=1S/C35H40N2O2S/c1-26-12-11-15-28(22-26)25-37-31-24-29(32(38)18-9-10-21-36(2)30-16-7-4-8-17-30)19-20-33(31)40-34(35(37)39)23-27-13-5-3-6-14-27/h3,5-6,11-15,19-20,22-24,30H,4,7-10,16-18,21,25H2,1-2H3/b34-23-.
What are the key properties of (2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?
(2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one has a molecular weight of 552.78 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 58538988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).