(E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one

C26H17Cl2NO3S — CID 91689756

IUPAC(E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one
SMILESCOc1ccc(-c2ccc(/C=C/C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1Cl
InChIInChI=1S/C26H17Cl2NO3S/c1-31-23-10-6-16(14-19(23)28)22-11-8-18(32-22)9-13-26(30)29-20-4-2-3-5-24(20)33-25-12-7-17(27)15-21(25)29/h2-15H,1H3/b13-9+
InChIKeyMEENGNPBJHEABQ-UKTHLTGXSA-N
MW494.40 g/mol
LogP8.10
Rot. Bonds4

About (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one

(E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one (PubChem CID 91689756) has the molecular formula C26H17Cl2NO3S and a molecular weight of 494.40 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one
PubChem CID91689756
Molecular FormulaC26H17Cl2NO3S
Molecular Weight494.40 g/mol
Exact Mass493.03
IUPAC Name(E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one
SMILESCOc1ccc(-c2ccc(/C=C/C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1Cl
InChIInChI=1S/C26H17Cl2NO3S/c1-31-23-10-6-16(14-19(23)28)22-11-8-18(32-22)9-13-26(30)29-20-4-2-3-5-24(20)33-25-12-7-17(27)15-21(25)29/h2-15H,1H3/b13-9+
InChIKeyMEENGNPBJHEABQ-UKTHLTGXSA-N
XLogP8.10
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-amino-2-bromophenyl)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]prop-2-enamide
CID 100828804
(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 91679270
1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3186455
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837208
methyl 3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoate
CID 69037771
2-chloro-4-[5-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126352855
N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
CID 50929978
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17116589
2-(2,4-dichlorophenoxy)-1-phenothiazin-10-ylpropan-1-one
CID 2898826
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2902849
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5213145
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 19630742

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one (CID 91689756) is (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one is COc1ccc(-c2ccc(/C=C/C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1Cl.
What is the InChIKey of (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one?
The InChIKey is MEENGNPBJHEABQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H17Cl2NO3S/c1-31-23-10-6-16(14-19(23)28)22-11-8-18(32-22)9-13-26(30)29-20-4-2-3-5-24(20)33-25-12-7-17(27)15-21(25)29/h2-15H,1H3/b13-9+.
What are the key properties of (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one?
(E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one has a molecular weight of 494.40 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one is sourced from PubChem (CID 91689756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).