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

C19H14N2OS — CID 19544559

IUPAC(E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc[nH]1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C19H14N2OS/c22-17(9-8-14-4-3-11-20-14)13-7-10-19-16(12-13)21-15-5-1-2-6-18(15)23-19/h1-12,20-21H/b9-8+
InChIKeyYLJCIDJIQSZAIU-CMDGGOBGSA-N
MW318.40 g/mol
LogP5.12
Rot. Bonds3

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

(E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 19544559) has the molecular formula C19H14N2OS and a molecular weight of 318.40 g/mol. Its IUPAC name is (E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID19544559
Molecular FormulaC19H14N2OS
Molecular Weight318.40 g/mol
Exact Mass318.08
IUPAC Name(E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc[nH]1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C19H14N2OS/c22-17(9-8-14-4-3-11-20-14)13-7-10-19-16(12-13)21-15-5-1-2-6-18(15)23-19/h1-12,20-21H/b9-8+
InChIKeyYLJCIDJIQSZAIU-CMDGGOBGSA-N
XLogP5.12
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544580
(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-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544437
(E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 172638878
(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544572
10H-phenothiazine-2-carboxylic acid;hydrochloride
CID 142625462
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 6065755
(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544436
(E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19541396
1-(4-iodophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 2939643
2-amino-1-(10H-phenothiazin-2-yl)ethanone
CID 170860269
(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one
CID 19544577

Frequently Asked Questions

What is the IUPAC name of (E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 19544559) is (E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc[nH]1)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of (E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is YLJCIDJIQSZAIU-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H14N2OS/c22-17(9-8-14-4-3-11-20-14)13-7-10-19-16(12-13)21-15-5-1-2-6-18(15)23-19/h1-12,20-21H/b9-8+.
What are the key properties of (E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 318.40 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19544559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).