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

C21H22N2OS — CID 8685723

IUPAC(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)c(C)c1
InChIInChI=1S/C21H22N2OS/c1-15-4-5-17(16(2)14-15)8-11-20(24)18-6-9-19(10-7-18)23-21-22-12-3-13-25-21/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)/b11-8+
InChIKeyQIVLPVUZPTYWEB-DHZHZOJOSA-N
MW350.49 g/mol
LogP5.10
Rot. Bonds4

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

(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one (PubChem CID 8685723) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one
PubChem CID8685723
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)c(C)c1
InChIInChI=1S/C21H22N2OS/c1-15-4-5-17(16(2)14-15)8-11-20(24)18-6-9-19(10-7-18)23-21-22-12-3-13-25-21/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)/b11-8+
InChIKeyQIVLPVUZPTYWEB-DHZHZOJOSA-N
XLogP5.10
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.10
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-(4-phenylphenyl)prop-2-en-1-one
CID 7954448
(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
N-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 7303198
3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid
CID 54168321
N-(4-bromo-3-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 29068137
methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate
CID 76877741
3-(2,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891212
3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 5186975
(Z)-N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 22301699
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]-3-nitrobenzamide
CID 9016056

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one (CID 8685723) is (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)c(C)c1.
What is the InChIKey of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one?
The InChIKey is QIVLPVUZPTYWEB-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-15-4-5-17(16(2)14-15)8-11-20(24)18-6-9-19(10-7-18)23-21-22-12-3-13-25-21/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)/b11-8+.
What are the key properties of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one?
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one has a molecular weight of 350.49 g/mol, XLogP of 5.10, 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-(2,4-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 8685723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).