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

C23H17N3O6S — CID 108738882

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

methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]furan-3-carboxylate (PubChem CID 108738882) has the molecular formula C23H17N3O6S and a molecular weight of 463.47 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]furan-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]furan-3-carboxylate
• PubChem CID: 108738882
• Molecular Formula: C23H17N3O6S
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.08
• IUPAC Name: methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]furan-3-carboxylate
• SMILES: COC(=O)c1c(C)oc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C23H17N3O6S/c1-13-19(23(28)31-2)20(22-24-16-5-3-4-6-17(16)33-22)21(32-13)25-18(27)12-9-14-7-10-15(11-8-14)26(29)30/h3-12H,1-2H3,(H,25,27)/b12-9+
• InChIKey: BUZABVBTRVDEGS-FMIVXFBMSA-N
• XLogP: 5.21
• TPSA: 124.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]furan-3-carboxylate (CID 108738882) is methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]furan-3-carboxylate.

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

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

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

The InChIKey is BUZABVBTRVDEGS-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H17N3O6S/c1-13-19(23(28)31-2)20(22-24-16-5-3-4-6-17(16)33-22)21(32-13)25-18(27)12-9-14-7-10-15(11-8-14)26(29)30/h3-12H,1-2H3,(H,25,27)/b12-9+.

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

methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]furan-3-carboxylate has a molecular weight of 463.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]furan-3-carboxylate is sourced from PubChem (CID 108738882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).