(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

C25H16ClNO2S — CID 6065755

IUPAC(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C25H16ClNO2S/c26-18-8-5-16(6-9-18)23-13-11-19(29-23)10-12-22(28)17-7-14-25-21(15-17)27-20-3-1-2-4-24(20)30-25/h1-15,27H/b12-10+
InChIKeyDSJYWMYLPQTSSY-ZRDIBKRKSA-N
MW429.93 g/mol
LogP7.70
Rot. Bonds4

About (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (PubChem CID 6065755) has the molecular formula C25H16ClNO2S and a molecular weight of 429.93 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
PubChem CID6065755
Molecular FormulaC25H16ClNO2S
Molecular Weight429.93 g/mol
Exact Mass429.06
IUPAC Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C25H16ClNO2S/c26-18-8-5-16(6-9-18)23-13-11-19(29-23)10-12-22(28)17-7-14-25-21(15-17)27-20-3-1-2-4-24(20)30-25/h1-15,27H/b12-10+
InChIKeyDSJYWMYLPQTSSY-ZRDIBKRKSA-N
XLogP7.70
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 57.70
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

1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-en-1-one
CID 2873345
(E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544580
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
CID 5349050
(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544572
(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-(4-chlorophenyl)furan-2-yl]-1-(4-cyclohexylphenyl)prop-2-en-1-one
CID 16649181
(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
10H-phenothiazine-2-carboxylic acid;hydrochloride
CID 142625462
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544375
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (CID 6065755) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The InChIKey is DSJYWMYLPQTSSY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H16ClNO2S/c26-18-8-5-16(6-9-18)23-13-11-19(29-23)10-12-22(28)17-7-14-25-21(15-17)27-20-3-1-2-4-24(20)30-25/h1-15,27H/b12-10+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one has a molecular weight of 429.93 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6065755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).