[4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone

C25H23Cl2N3OS2 — CID 142932207

About [4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone

[4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone (PubChem CID 142932207) has the molecular formula C25H23Cl2N3OS2 and a molecular weight of 516.52 g/mol. Its IUPAC name is [4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
• PubChem CID: 142932207
• Molecular Formula: C25H23Cl2N3OS2
• Molecular Weight: 516.52 g/mol
• Exact Mass: 515.07
• IUPAC Name: [4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
• SMILES: C=C(/C=C(C)\C=C/CC)Sc1ccc(Nc2nc(N)c(C(=O)c3c(Cl)cccc3Cl)s2)cc1
• InChI: InChI=1S/C25H23Cl2N3OS2/c1-4-5-7-15(2)14-16(3)32-18-12-10-17(11-13-18)29-25-30-24(28)23(33-25)22(31)21-19(26)8-6-9-20(21)27/h5-14H,3-4,28H2,1-2H3,(H,29,30)/b7-5-,15-14-
• InChIKey: YVXOPBZPZAXMOA-IZWRHMIESA-N
• XLogP: 8.52
• TPSA: 68.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone?

The IUPAC name of [4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone (CID 142932207) is [4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone.

What is the SMILES notation for [4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone?

The canonical SMILES for [4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone is C=C(/C=C(C)\C=C/CC)Sc1ccc(Nc2nc(N)c(C(=O)c3c(Cl)cccc3Cl)s2)cc1.

What is the InChIKey of [4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone?

The InChIKey is YVXOPBZPZAXMOA-IZWRHMIESA-N. The full InChI is InChI=1S/C25H23Cl2N3OS2/c1-4-5-7-15(2)14-16(3)32-18-12-10-17(11-13-18)29-25-30-24(28)23(33-25)22(31)21-19(26)8-6-9-20(21)27/h5-14H,3-4,28H2,1-2H3,(H,29,30)/b7-5-,15-14-.

What are the key properties of [4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone?

[4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone has a molecular weight of 516.52 g/mol, XLogP of 8.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone is sourced from PubChem (CID 142932207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).