methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate

C23H16Cl2N2O4S — CID 108761673

About methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate

methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate (PubChem CID 108761673) has the molecular formula C23H16Cl2N2O4S and a molecular weight of 487.36 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
• PubChem CID: 108761673
• Molecular Formula: C23H16Cl2N2O4S
• Molecular Weight: 487.36 g/mol
• Exact Mass: 486.02
• IUPAC Name: methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
• SMILES: COC(=O)c1c(C)oc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C23H16Cl2N2O4S/c1-12-19(23(29)30-2)20(22-26-16-5-3-4-6-17(16)32-22)21(31-12)27-18(28)10-8-13-7-9-14(24)15(25)11-13/h3-11H,1-2H3,(H,27,28)/b10-8+
• InChIKey: SGRMGLNDOVUPEO-CSKARUKUSA-N
• XLogP: 6.61
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.36
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate?

The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate (CID 108761673) is methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate.

What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate?

The canonical SMILES for methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1-c1nc2ccccc2s1.

What is the InChIKey of methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate?

The InChIKey is SGRMGLNDOVUPEO-CSKARUKUSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4S/c1-12-19(23(29)30-2)20(22-26-16-5-3-4-6-17(16)32-22)21(31-12)27-18(28)10-8-13-7-9-14(24)15(25)11-13/h3-11H,1-2H3,(H,27,28)/b10-8+.

What are the key properties of methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate?

methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate has a molecular weight of 487.36 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108761673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).