(2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C34H32N2O4S — CID 6034350

IUPAC(2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(OC)c(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)/C(=C/c2ccccc2)S3)c1
InChIInChI=1S/C34H32N2O4S/c1-23-8-7-11-25(18-23)22-36-29-21-27(33(37)35-17-16-26-20-28(39-2)13-14-30(26)40-3)12-15-31(29)41-32(34(36)38)19-24-9-5-4-6-10-24/h4-15,18-21H,16-17,22H2,1-3H3,(H,35,37)/b32-19-
InChIKeyQBZZJDXCXSTKGP-MZFJOGFUSA-N
MW564.71 g/mol
LogP6.66
Rot. Bonds9

About (2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 6034350) has the molecular formula C34H32N2O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID6034350
Molecular FormulaC34H32N2O4S
Molecular Weight564.71 g/mol
Exact Mass564.21
IUPAC Name(2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(OC)c(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)/C(=C/c2ccccc2)S3)c1
InChIInChI=1S/C34H32N2O4S/c1-23-8-7-11-25(18-23)22-36-29-21-27(33(37)35-17-16-26-20-28(39-2)13-14-30(26)40-3)12-15-31(29)41-32(34(36)38)19-24-9-5-4-6-10-24/h4-15,18-21H,16-17,22H2,1-3H3,(H,35,37)/b32-19-
InChIKeyQBZZJDXCXSTKGP-MZFJOGFUSA-N
XLogP6.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6086407
(2E)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6257320
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6159749
2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3467041
(2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374402
N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373975
benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium
CID 3467039
(2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374384
(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-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 98349887
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6159753
2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4595373

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 6034350) is (2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is COc1ccc(OC)c(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)/C(=C/c2ccccc2)S3)c1.
What is the InChIKey of (2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is QBZZJDXCXSTKGP-MZFJOGFUSA-N. The full InChI is InChI=1S/C34H32N2O4S/c1-23-8-7-11-25(18-23)22-36-29-21-27(33(37)35-17-16-26-20-28(39-2)13-14-30(26)40-3)12-15-31(29)41-32(34(36)38)19-24-9-5-4-6-10-24/h4-15,18-21H,16-17,22H2,1-3H3,(H,35,37)/b32-19-.
What are the key properties of (2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
(2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 564.71 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6034350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).