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

C23H17ClN2O4S — CID 108761663

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

methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate (PubChem CID 108761663) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
• PubChem CID: 108761663
• Molecular Formula: C23H17ClN2O4S
• Molecular Weight: 452.92 g/mol
• Exact Mass: 452.06
• IUPAC Name: methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
• SMILES: COC(=O)c1c(C)oc(NC(=O)/C=C/c2ccc(Cl)cc2)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C23H17ClN2O4S/c1-13-19(23(28)29-2)20(22-25-16-5-3-4-6-17(16)31-22)21(30-13)26-18(27)12-9-14-7-10-15(24)11-8-14/h3-12H,1-2H3,(H,26,27)/b12-9+
• InChIKey: YVJMQQXKIRSRMW-FMIVXFBMSA-N
• XLogP: 5.96
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.92
LogP ≤ 5	5.96
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-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate?

The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate (CID 108761663) is methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate.

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

The canonical SMILES for methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)/C=C/c2ccc(Cl)cc2)c1-c1nc2ccccc2s1.

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

The InChIKey is YVJMQQXKIRSRMW-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H17ClN2O4S/c1-13-19(23(28)29-2)20(22-25-16-5-3-4-6-17(16)31-22)21(30-13)26-18(27)12-9-14-7-10-15(24)11-8-14/h3-12H,1-2H3,(H,26,27)/b12-9+.

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

methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate has a molecular weight of 452.92 g/mol, XLogP of 5.96, 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-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108761663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).