N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C23H26N2O3S2 — CID 41125763

About N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 41125763) has the molecular formula C23H26N2O3S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 41125763
• Molecular Formula: C23H26N2O3S2
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.14
• IUPAC Name: N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• SMILES: COc1cc2s/c(=N\C(=O)c3ccc4c(c3)CCCC4)n(CCSC)c2cc1OC
• InChI: InChI=1S/C23H26N2O3S2/c1-27-19-13-18-21(14-20(19)28-2)30-23(25(18)10-11-29-3)24-22(26)17-9-8-15-6-4-5-7-16(15)12-17/h8-9,12-14H,4-7,10-11H2,1-3H3/b24-23-
• InChIKey: NBUFMOQZEUHHPL-VHXPQNKSSA-N
• XLogP: 4.70
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The IUPAC name of N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 41125763) is N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

What is the SMILES notation for N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The canonical SMILES for N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is COc1cc2s/c(=N\C(=O)c3ccc4c(c3)CCCC4)n(CCSC)c2cc1OC.

What is the InChIKey of N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The InChIKey is NBUFMOQZEUHHPL-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O3S2/c1-27-19-13-18-21(14-20(19)28-2)30-23(25(18)10-11-29-3)24-22(26)17-9-8-15-6-4-5-7-16(15)12-17/h8-9,12-14H,4-7,10-11H2,1-3H3/b24-23-.

What are the key properties of N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 442.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 41125763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).