(3S)-N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H17ClN2O4S — CID 7590291

About (3S)-N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7590291) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is (3S)-N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 7590291
• Molecular Formula: C19H17ClN2O4S
• Molecular Weight: 404.88 g/mol
• Exact Mass: 404.06
• IUPAC Name: (3S)-N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CCn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2c(Cl)ccc(OC)c21
• InChI: InChI=1S/C19H17ClN2O4S/c1-3-22-16-14(24-2)9-8-11(20)17(16)27-19(22)21-18(23)15-10-25-12-6-4-5-7-13(12)26-15/h4-9,15H,3,10H2,1-2H3/b21-19-/t15-/m0/s1
• InChIKey: ORBIUFDUJZATCM-AYAKEVCGSA-N
• XLogP: 3.65
• TPSA: 62.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.88
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7590291) is (3S)-N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3S)-N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2c(Cl)ccc(OC)c21.

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

The InChIKey is ORBIUFDUJZATCM-AYAKEVCGSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-3-22-16-14(24-2)9-8-11(20)17(16)27-19(22)21-18(23)15-10-25-12-6-4-5-7-13(12)26-15/h4-9,15H,3,10H2,1-2H3/b21-19-/t15-/m0/s1.

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

(3S)-N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 404.88 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7590291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).