N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide

C15H18N2O2S — CID 3433683

IUPACN-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCC(C)CCNC(=O)C=C1Sc2ccccc2NC1=O
InChIInChI=1S/C15H18N2O2S/c1-10(2)7-8-16-14(18)9-13-15(19)17-11-5-3-4-6-12(11)20-13/h3-6,9-10H,7-8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyPLRBDIUDXSRSDD-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.78
Rot. Bonds4

About N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide

N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (PubChem CID 3433683) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
PubChem CID3433683
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC NameN-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCC(C)CCNC(=O)C=C1Sc2ccccc2NC1=O
InChIInChI=1S/C15H18N2O2S/c1-10(2)7-8-16-14(18)9-13-15(19)17-11-5-3-4-6-12(11)20-13/h3-6,9-10H,7-8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyPLRBDIUDXSRSDD-UHFFFAOYSA-N
XLogP2.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.78
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-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 46249840
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
propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate
CID 101252911
(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
(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
CID 20678291
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]-N-prop-2-ynylacetamide
CID 71959447
N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3485358

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The IUPAC name of N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (CID 3433683) is N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is CC(C)CCNC(=O)C=C1Sc2ccccc2NC1=O.
What is the InChIKey of N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The InChIKey is PLRBDIUDXSRSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10(2)7-8-16-14(18)9-13-15(19)17-11-5-3-4-6-12(11)20-13/h3-6,9-10H,7-8H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide has a molecular weight of 290.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is sourced from PubChem (CID 3433683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).