(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide

C28H28N2O4S — CID 46249814

IUPAC(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
SMILESCOc1ccc(CCNC(=O)/C=C2\Sc3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C28H28N2O4S/c1-19-8-10-21(11-9-19)18-30-22-6-4-5-7-25(22)35-26(28(30)32)17-27(31)29-15-14-20-12-13-23(33-2)24(16-20)34-3/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,31)/b26-17-
InChIKeySNZAOZMPEYAORY-ONUIUJJFSA-N
MW488.61 g/mol
LogP4.89
Rot. Bonds8

About (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide

(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide (PubChem CID 46249814) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
PubChem CID46249814
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
SMILESCOc1ccc(CCNC(=O)/C=C2\Sc3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C28H28N2O4S/c1-19-8-10-21(11-9-19)18-30-22-6-4-5-7-25(22)35-26(28(30)32)17-27(31)29-15-14-20-12-13-23(33-2)24(16-20)34-3/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,31)/b26-17-
InChIKeySNZAOZMPEYAORY-ONUIUJJFSA-N
XLogP4.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.89
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)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46249823
(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46249810
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 6261680
5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3403841
N-[(4-methylphenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373535
N-benzyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 3614995
(2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide
CID 46249828
N-[2-(3-methylphenyl)ethyl]-2-[2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3335417
ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate
CID 3614997
N-[(4-fluorophenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373565
(2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 46249840
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250464

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The IUPAC name of (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide (CID 46249814) is (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide is COc1ccc(CCNC(=O)/C=C2\Sc3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1OC.
What is the InChIKey of (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The InChIKey is SNZAOZMPEYAORY-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-19-8-10-21(11-9-19)18-30-22-6-4-5-7-25(22)35-26(28(30)32)17-27(31)29-15-14-20-12-13-23(33-2)24(16-20)34-3/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,31)/b26-17-.
What are the key properties of (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide has a molecular weight of 488.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide is sourced from PubChem (CID 46249814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).