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

C19H18N2O2S — CID 46249840

IUPAC(2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCc1ccc(CCNC(=O)/C=C2\Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C19H18N2O2S/c1-13-6-8-14(9-7-13)10-11-20-18(22)12-17-19(23)21-15-4-2-3-5-16(15)24-17/h2-9,12H,10-11H2,1H3,(H,20,22)(H,21,23)/b17-12-
InChIKeyJOEOFBOSWNEXGL-ATVHPVEESA-N
MW338.43 g/mol
LogP3.28
Rot. Bonds4

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

(2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (PubChem CID 46249840) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.

Molecular Properties

Compound Name(2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
PubChem CID46249840
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCc1ccc(CCNC(=O)/C=C2\Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C19H18N2O2S/c1-13-6-8-14(9-7-13)10-11-20-18(22)12-17-19(23)21-15-4-2-3-5-16(15)24-17/h2-9,12H,10-11H2,1H3,(H,20,22)(H,21,23)/b17-12-
InChIKeyJOEOFBOSWNEXGL-ATVHPVEESA-N
XLogP3.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 6307072
N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 3433683
N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 3611840
N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 4110581
(2Z)-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 100558893
N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 91903413
(2E)-N-[(2S)-3-methylbutan-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 92756576
(2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373872
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
(2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 93292945
(2Z)-N-cyclopentyl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 6307047
propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate
CID 101252911

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The IUPAC name of (2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (CID 46249840) is (2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.
What is the SMILES notation for (2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The canonical SMILES for (2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is Cc1ccc(CCNC(=O)/C=C2\Sc3ccccc3NC2=O)cc1.
What is the InChIKey of (2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The InChIKey is JOEOFBOSWNEXGL-ATVHPVEESA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-13-6-8-14(9-7-13)10-11-20-18(22)12-17-19(23)21-15-4-2-3-5-16(15)24-17/h2-9,12H,10-11H2,1H3,(H,20,22)(H,21,23)/b17-12-.
What are the key properties of (2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
(2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide has a molecular weight of 338.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is sourced from PubChem (CID 46249840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).