(3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H13N3O3S2 — CID 7136526

About (3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7136526) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 7136526
• Molecular Formula: C18H13N3O3S2
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.04
• IUPAC Name: (3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1nc2ccc3sc(NC(=O)[C@@H]4COc5ccccc5O4)nc3c2s1
• InChI: InChI=1S/C18H13N3O3S2/c1-9-19-10-6-7-14-15(16(10)25-9)20-18(26-14)21-17(22)13-8-23-11-4-2-3-5-12(11)24-13/h2-7,13H,8H2,1H3,(H,20,21,22)/t13-/m0/s1
• InChIKey: QCKCCPJSHMUKRH-ZDUSSCGKSA-N
• XLogP: 3.99
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7136526) is (3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nc2ccc3sc(NC(=O)[C@@H]4COc5ccccc5O4)nc3c2s1.

What is the InChIKey of (3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is QCKCCPJSHMUKRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c1-9-19-10-6-7-14-15(16(10)25-9)20-18(26-14)21-17(22)13-8-23-11-4-2-3-5-12(11)24-13/h2-7,13H,8H2,1H3,(H,20,21,22)/t13-/m0/s1.

What are the key properties of (3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7136526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).