[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

C29H26N2O5S — CID 2440251

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4oc5ccccc5c4COC(C)C)cc3)sc2c1
InChIInChI=1S/C29H26N2O5S/c1-17(2)34-15-22-21-6-4-5-7-24(21)36-27(22)29(33)35-16-26(32)30-20-11-9-19(10-12-20)28-31-23-13-8-18(3)14-25(23)37-28/h4-14,17H,15-16H2,1-3H3,(H,30,32)
InChIKeyRJSWDDGPRXTFSM-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.74
Rot. Bonds8

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 2440251) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
PubChem CID2440251
Molecular FormulaC29H26N2O5S
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4oc5ccccc5c4COC(C)C)cc3)sc2c1
InChIInChI=1S/C29H26N2O5S/c1-17(2)34-15-22-21-6-4-5-7-24(21)36-27(22)29(33)35-16-26(32)30-20-11-9-19(10-12-20)28-31-23-13-8-18(3)14-25(23)37-28/h4-14,17H,15-16H2,1-3H3,(H,30,32)
InChIKeyRJSWDDGPRXTFSM-UHFFFAOYSA-N
XLogP6.74
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (CID 2440251) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4oc5ccccc5c4COC(C)C)cc3)sc2c1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is RJSWDDGPRXTFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-17(2)34-15-22-21-6-4-5-7-24(21)36-27(22)29(33)35-16-26(32)30-20-11-9-19(10-12-20)28-31-23-13-8-18(3)14-25(23)37-28/h4-14,17H,15-16H2,1-3H3,(H,30,32).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2440251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).