(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C25H19F2NO5S — CID 3343063

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)ccc1OC(F)F
InChIInChI=1S/C25H19F2NO5S/c1-31-20-14-16(10-12-19(20)33-25(26)27)11-13-24(30)32-15-23(29)28-17-6-2-4-8-21(17)34-22-9-5-3-7-18(22)28/h2-14,25H,15H2,1H3
InChIKeyUKTBMRJKHNMHHX-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.68
Rot. Bonds7

About (2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 3343063) has the molecular formula C25H19F2NO5S and a molecular weight of 483.49 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID3343063
Molecular FormulaC25H19F2NO5S
Molecular Weight483.49 g/mol
Exact Mass483.10
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)ccc1OC(F)F
InChIInChI=1S/C25H19F2NO5S/c1-31-20-14-16(10-12-19(20)33-25(26)27)11-13-24(30)32-15-23(29)28-17-6-2-4-8-21(17)34-22-9-5-3-7-18(22)28/h2-14,25H,15H2,1H3
InChIKeyUKTBMRJKHNMHHX-UHFFFAOYSA-N
XLogP5.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6250481
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 35374931
ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate
CID 4855736
(2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2360253
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46425123
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2125651
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2601398
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892629
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3533442
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2361621
(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate
CID 4999906
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 16619516

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 3343063) is (2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)ccc1OC(F)F.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is UKTBMRJKHNMHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO5S/c1-31-20-14-16(10-12-19(20)33-25(26)27)11-13-24(30)32-15-23(29)28-17-6-2-4-8-21(17)34-22-9-5-3-7-18(22)28/h2-14,25H,15H2,1H3.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 483.49 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 3343063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).