N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide

C15H13N3O3S2 — CID 126787959

About N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide

N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide (PubChem CID 126787959) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide
• PubChem CID: 126787959
• Molecular Formula: C15H13N3O3S2
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.04
• IUPAC Name: N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide
• SMILES: Cc1nscc1C(=O)Nc1nc2cc3c(cc2s1)OCCCO3
• InChI: InChI=1S/C15H13N3O3S2/c1-8-9(7-22-18-8)14(19)17-15-16-10-5-11-12(6-13(10)23-15)21-4-2-3-20-11/h5-7H,2-4H2,1H3,(H,16,17,19)
• InChIKey: KOUFKZORGFYORX-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide?

The IUPAC name of N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide (CID 126787959) is N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide.

What is the SMILES notation for N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide?

The canonical SMILES for N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide is Cc1nscc1C(=O)Nc1nc2cc3c(cc2s1)OCCCO3.

What is the InChIKey of N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide?

The InChIKey is KOUFKZORGFYORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-8-9(7-22-18-8)14(19)17-15-16-10-5-11-12(6-13(10)23-15)21-4-2-3-20-11/h5-7H,2-4H2,1H3,(H,16,17,19).

What are the key properties of N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide?

N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 126787959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).