ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C25H28N4O7S2 — CID 43946913

About ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 43946913) has the molecular formula C25H28N4O7S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• PubChem CID: 43946913
• Molecular Formula: C25H28N4O7S2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.14
• IUPAC Name: ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc5c(cc4n3CC)OCCO5)cc2)CC1
• InChI: InChI=1S/C25H28N4O7S2/c1-3-29-19-15-20-21(36-14-13-35-20)16-22(19)37-24(29)26-23(30)17-5-7-18(8-6-17)38(32,33)28-11-9-27(10-12-28)25(31)34-4-2/h5-8,15-16H,3-4,9-14H2,1-2H3/b26-24-
• InChIKey: UIQICDZUHBIEKK-LCUIJRPUSA-N
• XLogP: 2.70
• TPSA: 119.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 43946913) is ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc5c(cc4n3CC)OCCO5)cc2)CC1.

What is the InChIKey of ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The InChIKey is UIQICDZUHBIEKK-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H28N4O7S2/c1-3-29-19-15-20-21(36-14-13-35-20)16-22(19)37-24(29)26-23(30)17-5-7-18(8-6-17)38(32,33)28-11-9-27(10-12-28)25(31)34-4-2/h5-8,15-16H,3-4,9-14H2,1-2H3/b26-24-.

What are the key properties of ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 43946913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).