(3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H18N2O3S — CID 7152537

About (3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7152537) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 7152537
• Molecular Formula: C19H18N2O3S
• Molecular Weight: 354.43 g/mol
• Exact Mass: 354.10
• IUPAC Name: (3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1ccc2s/c(=N\C(=O)[C@H]3COc4ccccc4O3)n(C)c2c1C
• InChI: InChI=1S/C19H18N2O3S/c1-11-8-9-16-17(12(11)2)21(3)19(25-16)20-18(22)15-10-23-13-6-4-5-7-14(13)24-15/h4-9,15H,10H2,1-3H3/b20-19-/t15-/m1/s1
• InChIKey: YONPIKMJHBUNRB-MVZUJROASA-N
• XLogP: 3.12
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.43
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7152537) is (3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc2s/c(=N\C(=O)[C@H]3COc4ccccc4O3)n(C)c2c1C.

What is the InChIKey of (3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is YONPIKMJHBUNRB-MVZUJROASA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-11-8-9-16-17(12(11)2)21(3)19(25-16)20-18(22)15-10-23-13-6-4-5-7-14(13)24-15/h4-9,15H,10H2,1-3H3/b20-19-/t15-/m1/s1.

What are the key properties of (3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7152537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).