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

C21H22N2O3S — CID 6265949

IUPAC(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc1OC
InChIInChI=1S/C21H22N2O3S/c1-25-19-11-5-15(14-20(19)26-2)4-10-18(24)16-6-8-17(9-7-16)23-21-22-12-3-13-27-21/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)/b10-4+
InChIKeyLPEUDECWYKGQSK-ONNFQVAWSA-N
MW382.49 g/mol
LogP4.50
Rot. Bonds6

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

(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 6265949) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID6265949
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc1OC
InChIInChI=1S/C21H22N2O3S/c1-25-19-11-5-15(14-20(19)26-2)4-10-18(24)16-6-8-17(9-7-16)23-21-22-12-3-13-27-21/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)/b10-4+
InChIKeyLPEUDECWYKGQSK-ONNFQVAWSA-N
XLogP4.50
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 6265949) is (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc1OC.
What is the InChIKey of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is LPEUDECWYKGQSK-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-25-19-11-5-15(14-20(19)26-2)4-10-18(24)16-6-8-17(9-7-16)23-21-22-12-3-13-27-21/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)/b10-4+.
What are the key properties of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 382.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6265949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).