N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

C26H14Cl4N2O2S — CID 3673268

About N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3673268) has the molecular formula C26H14Cl4N2O2S and a molecular weight of 560.29 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 3673268
• Molecular Formula: C26H14Cl4N2O2S
• Molecular Weight: 560.29 g/mol
• Exact Mass: 557.95
• IUPAC Name: N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl
• InChI: InChI=1S/C26H14Cl4N2O2S/c27-17-5-3-4-15(25(17)30)22-10-8-14(34-22)9-11-24(33)31-21-12-16(18(28)13-19(21)29)26-32-20-6-1-2-7-23(20)35-26/h1-13H,(H,31,33)
• InChIKey: MGJFUMVSNMQOMA-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.29
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 3673268) is N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl.

What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is MGJFUMVSNMQOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Cl4N2O2S/c27-17-5-3-4-15(25(17)30)22-10-8-14(34-22)9-11-24(33)31-21-12-16(18(28)13-19(21)29)26-32-20-6-1-2-7-23(20)35-26/h1-13H,(H,31,33).

What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 560.29 g/mol, XLogP of 9.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3673268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).