(3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H15ClN2O3S — CID 7152690

About (3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7152690) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is (3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 7152690
• Molecular Formula: C18H15ClN2O3S
• Molecular Weight: 374.85 g/mol
• Exact Mass: 374.05
• IUPAC Name: (3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1ccc(Cl)c2s/c(=N\C(=O)[C@H]3COc4ccccc4O3)n(C)c12
• InChI: InChI=1S/C18H15ClN2O3S/c1-10-7-8-11(19)16-15(10)21(2)18(25-16)20-17(22)14-9-23-12-5-3-4-6-13(12)24-14/h3-8,14H,9H2,1-2H3/b20-18-/t14-/m1/s1
• InChIKey: ZPOFKTKVRMMBHG-ITZAQCPESA-N
• XLogP: 3.47
• 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	374.85
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7152690) is (3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(Cl)c2s/c(=N\C(=O)[C@H]3COc4ccccc4O3)n(C)c12.

What is the InChIKey of (3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is ZPOFKTKVRMMBHG-ITZAQCPESA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-10-7-8-11(19)16-15(10)21(2)18(25-16)20-17(22)14-9-23-12-5-3-4-6-13(12)24-14/h3-8,14H,9H2,1-2H3/b20-18-/t14-/m1/s1.

What are the key properties of (3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 374.85 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7152690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).