2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one

C25H22N2O8S — CID 71760933

About 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one

2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 71760933) has the molecular formula C25H22N2O8S and a molecular weight of 510.52 g/mol. Its IUPAC name is 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

• Compound Name: 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one
• PubChem CID: 71760933
• Molecular Formula: C25H22N2O8S
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.11
• IUPAC Name: 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one
• SMILES: COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC.O=C1NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C18H17NO5.C7H5NO3S/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h3-11H,1-2H3,(H,19,20)(H,21,22);1-4H,(H,8,9)/b10-8+
• InChIKey: SZXHRDGYVRJHMB-VRTOBVRTSA-N
• XLogP: 3.17
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one?

The IUPAC name of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one (CID 71760933) is 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one.

What is the SMILES notation for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one?

The canonical SMILES for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC.O=C1NS(=O)(=O)c2ccccc21.

What is the InChIKey of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one?

The InChIKey is SZXHRDGYVRJHMB-VRTOBVRTSA-N. The full InChI is InChI=1S/C18H17NO5.C7H5NO3S/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h3-11H,1-2H3,(H,19,20)(H,21,22);1-4H,(H,8,9)/b10-8+;.

What are the key properties of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one?

2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 510.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 71760933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).