1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide

C26H25Cl2FN6O2S — CID 156578139

About 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide

1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide (PubChem CID 156578139) has the molecular formula C26H25Cl2FN6O2S and a molecular weight of 575.50 g/mol. Its IUPAC name is 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide.

Molecular Properties

• Compound Name: 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide
• PubChem CID: 156578139
• Molecular Formula: C26H25Cl2FN6O2S
• Molecular Weight: 575.50 g/mol
• Exact Mass: 574.11
• IUPAC Name: 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide
• SMILES: CC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(N=S4(=O)CCN(C)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C26H25Cl2FN6O2S/c1-16(25-20(27)14-30-15-21(25)28)37-18-4-5-23-19(12-18)26(33-32-23)22(29)11-17-3-6-24(31-13-17)34-38(36)9-7-35(2)8-10-38/h3-6,11-16H,7-10H2,1-2H3,(H,32,33)/b22-11-
• InChIKey: ZODQHUDXTDSUOR-JJFYIABZSA-N
• XLogP: 6.31
• TPSA: 96.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide?

The IUPAC name of 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide (CID 156578139) is 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide.

What is the SMILES notation for 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide?

The canonical SMILES for 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide is CC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(N=S4(=O)CCN(C)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.

What is the InChIKey of 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide?

The InChIKey is ZODQHUDXTDSUOR-JJFYIABZSA-N. The full InChI is InChI=1S/C26H25Cl2FN6O2S/c1-16(25-20(27)14-30-15-21(25)28)37-18-4-5-23-19(12-18)26(33-32-23)22(29)11-17-3-6-24(31-13-17)34-38(36)9-7-35(2)8-10-38/h3-6,11-16H,7-10H2,1-2H3,(H,32,33)/b22-11-.

What are the key properties of 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide?

1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide has a molecular weight of 575.50 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 156578139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).