methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate

C25H20N2O6S — CID 108761670

About methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate

methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate (PubChem CID 108761670) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
• PubChem CID: 108761670
• Molecular Formula: C25H20N2O6S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.10
• IUPAC Name: methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
• SMILES: COC(=O)c1c(C)oc(NC(=O)/C=C\c2ccc3c(c2)OCCO3)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C25H20N2O6S/c1-14-21(25(29)30-2)22(24-26-16-5-3-4-6-19(16)34-24)23(33-14)27-20(28)10-8-15-7-9-17-18(13-15)32-12-11-31-17/h3-10,13H,11-12H2,1-2H3,(H,27,28)/b10-8-
• InChIKey: VNTMKCLIJHYRDR-NTMALXAHSA-N
• XLogP: 5.07
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate?

The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate (CID 108761670) is methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate.

What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate?

The canonical SMILES for methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)/C=C\c2ccc3c(c2)OCCO3)c1-c1nc2ccccc2s1.

What is the InChIKey of methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate?

The InChIKey is VNTMKCLIJHYRDR-NTMALXAHSA-N. The full InChI is InChI=1S/C25H20N2O6S/c1-14-21(25(29)30-2)22(24-26-16-5-3-4-6-19(16)34-24)23(33-14)27-20(28)10-8-15-7-9-17-18(13-15)32-12-11-31-17/h3-10,13H,11-12H2,1-2H3,(H,27,28)/b10-8-.

What are the key properties of methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate?

methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 5.07, 5 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)-5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108761670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).