1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C24H26N4OS — CID 144895438

About 1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 144895438) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
• PubChem CID: 144895438
• Molecular Formula: C24H26N4OS
• Molecular Weight: 418.57 g/mol
• Exact Mass: 418.18
• IUPAC Name: 1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
• SMILES: C=C(/C=C\C(=C/C)c1cc(-c2ccccn2)c2sc(NC(=O)NCC)nc2c1)CC
• InChI: InChI=1S/C24H26N4OS/c1-5-16(4)11-12-17(6-2)18-14-19(20-10-8-9-13-26-20)22-21(15-18)27-24(30-22)28-23(29)25-7-3/h6,8-15H,4-5,7H2,1-3H3,(H2,25,27,28,29)/b12-11-,17-6+
• InChIKey: WIPOQQCGTGJNCV-CANLGJSASA-N
• XLogP: 6.43
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.57
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 144895438) is 1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is C=C(/C=C\C(=C/C)c1cc(-c2ccccn2)c2sc(NC(=O)NCC)nc2c1)CC.

What is the InChIKey of 1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

The InChIKey is WIPOQQCGTGJNCV-CANLGJSASA-N. The full InChI is InChI=1S/C24H26N4OS/c1-5-16(4)11-12-17(6-2)18-14-19(20-10-8-9-13-26-20)22-21(15-18)27-24(30-22)28-23(29)25-7-3/h6,8-15H,4-5,7H2,1-3H3,(H2,25,27,28,29)/b12-11-,17-6+.

What are the key properties of 1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 418.57 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 144895438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).