(3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H16N2O3S — CID 7152452

About (3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7152452) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 7152452
• Molecular Formula: C18H16N2O3S
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.09
• IUPAC Name: (3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1cccc2s/c(=N\C(=O)[C@@H]3COc4ccccc4O3)n(C)c12
• InChI: InChI=1S/C18H16N2O3S/c1-11-6-5-9-15-16(11)20(2)18(24-15)19-17(21)14-10-22-12-7-3-4-8-13(12)23-14/h3-9,14H,10H2,1-2H3/b19-18-/t14-/m0/s1
• InChIKey: HXMIKVULTMMLES-JGWKNBOWSA-N
• XLogP: 2.82
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.40
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7152452) is (3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cccc2s/c(=N\C(=O)[C@@H]3COc4ccccc4O3)n(C)c12.

What is the InChIKey of (3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is HXMIKVULTMMLES-JGWKNBOWSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-6-5-9-15-16(11)20(2)18(24-15)19-17(21)14-10-22-12-7-3-4-8-13(12)23-14/h3-9,14H,10H2,1-2H3/b19-18-/t14-/m0/s1.

What are the key properties of (3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7152452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).