ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

C23H19ClN2O5S2 — CID 41136199

About ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 41136199) has the molecular formula C23H19ClN2O5S2 and a molecular weight of 503.00 g/mol. Its IUPAC name is ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• PubChem CID: 41136199
• Molecular Formula: C23H19ClN2O5S2
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.04
• IUPAC Name: ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• SMILES: CCOC(=O)CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C23H19ClN2O5S2/c1-2-29-19(27)7-8-26-14-11-15-16(31-10-9-30-15)12-18(14)33-23(26)25-22(28)21-20(24)13-5-3-4-6-17(13)32-21/h3-6,11-12H,2,7-10H2,1H3/b25-23-
• InChIKey: DWUSJWOZJBKHRB-BZZOAKBMSA-N
• XLogP: 5.04
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The IUPAC name of ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 41136199) is ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The canonical SMILES for ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc3c(cc21)OCCO3.

What is the InChIKey of ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The InChIKey is DWUSJWOZJBKHRB-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H19ClN2O5S2/c1-2-29-19(27)7-8-26-14-11-15-16(31-10-9-30-15)12-18(14)33-23(26)25-22(28)21-20(24)13-5-3-4-6-17(13)32-21/h3-6,11-12H,2,7-10H2,1H3/b25-23-.

What are the key properties of ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 503.00 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 41136199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).