2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide

C28H29N3O8S — CID 3201337

IUPAC2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccco2)c1
InChIInChI=1S/C28H29N3O8S/c1-37-20-8-4-7-19(15-20)17-30(25(32)18-31-28(34)22-10-2-3-12-24(22)40(31,35)36)26(23-11-6-14-39-23)27(33)29-16-21-9-5-13-38-21/h2-4,6-8,10-12,14-15,21,26H,5,9,13,16-18H2,1H3,(H,29,33)
InChIKeyWYEGINAKLHNBAR-UHFFFAOYSA-N
MW567.62 g/mol
LogP2.50
Rot. Bonds10

About 2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide

2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3201337) has the molecular formula C28H29N3O8S and a molecular weight of 567.62 g/mol. Its IUPAC name is 2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3201337
Molecular FormulaC28H29N3O8S
Molecular Weight567.62 g/mol
Exact Mass567.17
IUPAC Name2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccco2)c1
InChIInChI=1S/C28H29N3O8S/c1-37-20-8-4-7-19(15-20)17-30(25(32)18-31-28(34)22-10-2-3-12-24(22)40(31,35)36)26(23-11-6-14-39-23)27(33)29-16-21-9-5-13-38-21/h2-4,6-8,10-12,14-15,21,26H,5,9,13,16-18H2,1H3,(H,29,33)
InChIKeyWYEGINAKLHNBAR-UHFFFAOYSA-N
XLogP2.50
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide (CID 3201337) is 2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide is COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccco2)c1.
What is the InChIKey of 2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is WYEGINAKLHNBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O8S/c1-37-20-8-4-7-19(15-20)17-30(25(32)18-31-28(34)22-10-2-3-12-24(22)40(31,35)36)26(23-11-6-14-39-23)27(33)29-16-21-9-5-13-38-21/h2-4,6-8,10-12,14-15,21,26H,5,9,13,16-18H2,1H3,(H,29,33).
What are the key properties of 2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 567.62 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3201337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).