3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

C20H11Cl2FN2O2S — CID 4670080

IUPAC3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C20H11Cl2FN2O2S/c21-12-7-11(8-13(22)9-12)17-5-2-15(27-17)3-6-19(26)25-20-24-16-4-1-14(23)10-18(16)28-20/h1-10H,(H,24,25,26)
InChIKeyPORZPOGTUFXWGZ-UHFFFAOYSA-N
MW433.29 g/mol
LogP6.65
Rot. Bonds4

About 3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 4670080) has the molecular formula C20H11Cl2FN2O2S and a molecular weight of 433.29 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID4670080
Molecular FormulaC20H11Cl2FN2O2S
Molecular Weight433.29 g/mol
Exact Mass431.99
IUPAC Name3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C20H11Cl2FN2O2S/c21-12-7-11(8-13(22)9-12)17-5-2-15(27-17)3-6-19(26)25-20-24-16-4-1-14(23)10-18(16)28-20/h1-10H,(H,24,25,26)
InChIKeyPORZPOGTUFXWGZ-UHFFFAOYSA-N
XLogP6.65
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.29
LogP ≤ 56.65
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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17115063
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 4019399
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17098475
N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 23100053
(E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17117031
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17114348
methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128869
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
CID 108761712
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-hydroxyprop-2-enamide
CID 91678289
(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2701436
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 23098409
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 4670080) is 3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is O=C(C=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is PORZPOGTUFXWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2FN2O2S/c21-12-7-11(8-13(22)9-12)17-5-2-15(27-17)3-6-19(26)25-20-24-16-4-1-14(23)10-18(16)28-20/h1-10H,(H,24,25,26).
What are the key properties of 3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 433.29 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 4670080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).