(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one

C19H18N2OS — CID 6108700

IUPAC(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(NC2=NCCCS2)cc1
InChIInChI=1S/C19H18N2OS/c22-18(12-7-15-5-2-1-3-6-15)16-8-10-17(11-9-16)21-19-20-13-4-14-23-19/h1-3,5-12H,4,13-14H2,(H,20,21)/b12-7+
InChIKeyOCMZYQNADQMXCV-KPKJPENVSA-N
MW322.43 g/mol
LogP4.49
Rot. Bonds4

About (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one

(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 6108700) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one
PubChem CID6108700
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(NC2=NCCCS2)cc1
InChIInChI=1S/C19H18N2OS/c22-18(12-7-15-5-2-1-3-6-15)16-8-10-17(11-9-16)21-19-20-13-4-14-23-19/h1-3,5-12H,4,13-14H2,(H,20,21)/b12-7+
InChIKeyOCMZYQNADQMXCV-KPKJPENVSA-N
XLogP4.49
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-{4-[(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]phenyl}ethan-1-one
CID 2384537
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419136
2-[(3,4-dimethylphenyl)amino]-4H-3,1-benzothiazin-4-one
CID 747378
N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
CID 820120
2-[(4-ethylphenyl)amino]-4H-3,1-benzothiazin-4-one
CID 2905565
7-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 135858320
2-(5-Acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-ylthio)-N-phenylacetamide (4a)
CID 122198604
N-(4-Acetyl-phenyl)-2-[3-(3-methoxy-propyl)-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl]-acetamide
CID 652967
N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 2228977
N-(4-Acetyl-phenyl)-2-(3-methyl-2-methylimino-4-oxo-thiazolidin-5-yl)-acetamide
CID 2938655
1-{3-[(5-Methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl}ethanone
CID 3612852
4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
CID 4176498

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one (CID 6108700) is (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(NC2=NCCCS2)cc1.
What is the InChIKey of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is OCMZYQNADQMXCV-KPKJPENVSA-N. The full InChI is InChI=1S/C19H18N2OS/c22-18(12-7-15-5-2-1-3-6-15)16-8-10-17(11-9-16)21-19-20-13-4-14-23-19/h1-3,5-12H,4,13-14H2,(H,20,21)/b12-7+.
What are the key properties of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 322.43 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 6108700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).