3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide

C20H14ClN3O4S — CID 43989523

About 3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 43989523) has the molecular formula C20H14ClN3O4S and a molecular weight of 427.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 43989523
• Molecular Formula: C20H14ClN3O4S
• Molecular Weight: 427.87 g/mol
• Exact Mass: 427.04
• IUPAC Name: 3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C20H14ClN3O4S/c1-10-17(18(24-28-10)11-4-2-3-5-12(11)21)19(25)23-20-22-13-8-14-15(9-16(13)29-20)27-7-6-26-14/h2-5,8-9H,6-7H2,1H3,(H,22,23,25)
• InChIKey: ZMDKPIYLPVPOFE-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.87
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide (CID 43989523) is 3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2cc3c(cc2s1)OCCO3.

What is the InChIKey of 3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is ZMDKPIYLPVPOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4S/c1-10-17(18(24-28-10)11-4-2-3-5-12(11)21)19(25)23-20-22-13-8-14-15(9-16(13)29-20)27-7-6-26-14/h2-5,8-9H,6-7H2,1H3,(H,22,23,25).

What are the key properties of 3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 427.87 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 43989523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).