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

C25H22N2OS — CID 7954448

IUPAC(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc(NC2=NCCCS2)cc1
InChIInChI=1S/C25H22N2OS/c28-24(22-12-14-23(15-13-22)27-25-26-17-4-18-29-25)16-9-19-7-10-21(11-8-19)20-5-2-1-3-6-20/h1-3,5-16H,4,17-18H2,(H,26,27)/b16-9+
InChIKeyFLDFXHVGPKZBCU-CXUHLZMHSA-N
MW398.53 g/mol
LogP6.15
Rot. Bonds5

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

(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 7954448) has the molecular formula C25H22N2OS and a molecular weight of 398.53 g/mol. Its IUPAC name is (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
PubChem CID7954448
Molecular FormulaC25H22N2OS
Molecular Weight398.53 g/mol
Exact Mass398.15
IUPAC Name(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc(NC2=NCCCS2)cc1
InChIInChI=1S/C25H22N2OS/c28-24(22-12-14-23(15-13-22)27-25-26-17-4-18-29-25)16-9-19-7-10-21(11-8-19)20-5-2-1-3-6-20/h1-3,5-16H,4,17-18H2,(H,26,27)/b16-9+
InChIKeyFLDFXHVGPKZBCU-CXUHLZMHSA-N
XLogP6.15
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 56.15
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

3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one
CID 3645010
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one
CID 8685723
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one
CID 8685780
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685800
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138
N-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 14391638
(E)-3-azulen-2-yl-1-azulen-6-ylprop-2-en-1-one
CID 101376278
3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid
CID 54168321
N-(5,6-dihydro-4H-1,3-thiazin-2-yl)benzamide
CID 102046322

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one (CID 7954448) is (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc(NC2=NCCCS2)cc1.
What is the InChIKey of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is FLDFXHVGPKZBCU-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H22N2OS/c28-24(22-12-14-23(15-13-22)27-25-26-17-4-18-29-25)16-9-19-7-10-21(11-8-19)20-5-2-1-3-6-20/h1-3,5-16H,4,17-18H2,(H,26,27)/b16-9+.
What are the key properties of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one?
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 398.53 g/mol, XLogP of 6.15, 5 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-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 7954448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).