2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one

C26H15Cl2NO2S — CID 3903152

IUPAC2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
SMILESO=C(C(=Cc1ccc(-c2cccc(Cl)c2Cl)o1)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C26H15Cl2NO2S/c27-20-10-6-9-18(24(20)28)22-14-13-17(31-22)15-19(25(30)16-7-2-1-3-8-16)26-29-21-11-4-5-12-23(21)32-26/h1-15H
InChIKeyHXFHBILCSCGNKF-UHFFFAOYSA-N
MW476.38 g/mol
LogP8.29
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one

2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one (PubChem CID 3903152) has the molecular formula C26H15Cl2NO2S and a molecular weight of 476.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
PubChem CID3903152
Molecular FormulaC26H15Cl2NO2S
Molecular Weight476.38 g/mol
Exact Mass475.02
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
SMILESO=C(C(=Cc1ccc(-c2cccc(Cl)c2Cl)o1)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C26H15Cl2NO2S/c27-20-10-6-9-18(24(20)28)22-14-13-17(31-22)15-19(25(30)16-7-2-1-3-8-16)26-29-21-11-4-5-12-23(21)32-26/h1-15H
InChIKeyHXFHBILCSCGNKF-UHFFFAOYSA-N
XLogP8.29
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 58.29
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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 3259783
4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 3622106
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 726351
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3673268
N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 4675727
2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 2873903
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 7948078
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 92913637
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 3262712
2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3263612
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 3510325

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one (CID 3903152) is 2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one is O=C(C(=Cc1ccc(-c2cccc(Cl)c2Cl)o1)c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one?
The InChIKey is HXFHBILCSCGNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl2NO2S/c27-20-10-6-9-18(24(20)28)22-14-13-17(31-22)15-19(25(30)16-7-2-1-3-8-16)26-29-21-11-4-5-12-23(21)32-26/h1-15H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one?
2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one has a molecular weight of 476.38 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 3903152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).