(E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

C21H15FN2OS — CID 172638878

IUPAC(E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(F)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H15FN2OS/c22-15-6-8-16(9-7-15)23-12-11-19(25)14-5-10-21-18(13-14)24-17-3-1-2-4-20(17)26-21/h1-13,23-24H/b12-11+
InChIKeyUSADXWJCJXIBTI-VAWYXSNFSA-N
MW362.43 g/mol
LogP5.84
Rot. Bonds4

About (E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

(E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (PubChem CID 172638878) has the molecular formula C21H15FN2OS and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
PubChem CID172638878
Molecular FormulaC21H15FN2OS
Molecular Weight362.43 g/mol
Exact Mass362.09
IUPAC Name(E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(F)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H15FN2OS/c22-15-6-8-16(9-7-15)23-12-11-19(25)14-5-10-21-18(13-14)24-17-3-1-2-4-20(17)26-21/h1-13,23-24H/b12-11+
InChIKeyUSADXWJCJXIBTI-VAWYXSNFSA-N
XLogP5.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 139237555
(E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544580
(E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19544559
1-(4-fluorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 171157335
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
N-[4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 19580690
(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544436
(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544437
2-amino-1-(10H-phenothiazin-2-yl)ethanone
CID 170860269
(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544572
(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one
CID 19544577
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 6065755

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (CID 172638878) is (E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is O=C(/C=C/Nc1ccc(F)cc1)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of (E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The InChIKey is USADXWJCJXIBTI-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H15FN2OS/c22-15-6-8-16(9-7-15)23-12-11-19(25)14-5-10-21-18(13-14)24-17-3-1-2-4-20(17)26-21/h1-13,23-24H/b12-11+.
What are the key properties of (E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
(E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one has a molecular weight of 362.43 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 172638878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).