(2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide

C16H18N2O4S — CID 93292945

IUPAC(2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCC1(C)OC[C@H](CNC(=O)/C=C2/Sc3ccccc3NC2=O)O1
InChIInChI=1S/C16H18N2O4S/c1-16(2)21-9-10(22-16)8-17-14(19)7-13-15(20)18-11-5-3-4-6-12(11)23-13/h3-7,10H,8-9H2,1-2H3,(H,17,19)(H,18,20)/b13-7+/t10-/m0/s1
InChIKeyWGVHEBUFRAFJIY-JLATVTFTSA-N
MW334.40 g/mol
LogP1.88
Rot. Bonds3

About (2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide

(2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (PubChem CID 93292945) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.

Molecular Properties

Compound Name(2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
PubChem CID93292945
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCC1(C)OC[C@H](CNC(=O)/C=C2/Sc3ccccc3NC2=O)O1
InChIInChI=1S/C16H18N2O4S/c1-16(2)21-9-10(22-16)8-17-14(19)7-13-15(20)18-11-5-3-4-6-12(11)23-13/h3-7,10H,8-9H2,1-2H3,(H,17,19)(H,18,20)/b13-7+/t10-/m0/s1
InChIKeyWGVHEBUFRAFJIY-JLATVTFTSA-N
XLogP1.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 92756672
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
(2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 46249840
(2Z)-N-cyclopentyl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 6307047
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
2-[2-(aminomethyl)phenyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]acetamide
CID 107389450
4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46372908
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-methylphenyl)propanamide
CID 103800552
propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate
CID 101252911
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The IUPAC name of (2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (CID 93292945) is (2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.
What is the SMILES notation for (2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The canonical SMILES for (2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is CC1(C)OC[C@H](CNC(=O)/C=C2/Sc3ccccc3NC2=O)O1.
What is the InChIKey of (2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The InChIKey is WGVHEBUFRAFJIY-JLATVTFTSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-16(2)21-9-10(22-16)8-17-14(19)7-13-15(20)18-11-5-3-4-6-12(11)23-13/h3-7,10H,8-9H2,1-2H3,(H,17,19)(H,18,20)/b13-7+/t10-/m0/s1.
What are the key properties of (2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
(2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide has a molecular weight of 334.40 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is sourced from PubChem (CID 93292945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).