(E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide

C23H26N2O4S — CID 43980346

About (E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide (PubChem CID 43980346) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
• PubChem CID: 43980346
• Molecular Formula: C23H26N2O4S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.16
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
• SMILES: COCCn1/c(=N/C(=O)/C=C/c2ccc(OC)c(OC)c2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C23H26N2O4S/c1-15-12-18-21(13-16(15)2)30-23(25(18)10-11-27-3)24-22(26)9-7-17-6-8-19(28-4)20(14-17)29-5/h6-9,12-14H,10-11H2,1-5H3/b9-7+,24-23-
• InChIKey: BZYLDTNPWLGMAU-QLRULXNSSA-N
• XLogP: 4.12
• TPSA: 62.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide (CID 43980346) is (E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide is COCCn1/c(=N/C(=O)/C=C/c2ccc(OC)c(OC)c2)sc2cc(C)c(C)cc21.

What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide?

The InChIKey is BZYLDTNPWLGMAU-QLRULXNSSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-15-12-18-21(13-16(15)2)30-23(25(18)10-11-27-3)24-22(26)9-7-17-6-8-19(28-4)20(14-17)29-5/h6-9,12-14H,10-11H2,1-5H3/b9-7+,24-23-.

What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide?

(E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide has a molecular weight of 426.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide is sourced from PubChem (CID 43980346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).