N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide

C17H16N2O3S3 — CID 41126154

About N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide

N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide (PubChem CID 41126154) has the molecular formula C17H16N2O3S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide
• PubChem CID: 41126154
• Molecular Formula: C17H16N2O3S3
• Molecular Weight: 392.53 g/mol
• Exact Mass: 392.03
• IUPAC Name: N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide
• SMILES: CSCCn1/c(=N/C(=O)c2cccs2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C17H16N2O3S3/c1-23-8-4-19-11-9-12-13(22-6-5-21-12)10-15(11)25-17(19)18-16(20)14-3-2-7-24-14/h2-3,7,9-10H,4-6,8H2,1H3/b18-17-
• InChIKey: CUVPCLZJBRKPQH-ZCXUNETKSA-N
• XLogP: 3.64
• TPSA: 52.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.53
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide?

The IUPAC name of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide (CID 41126154) is N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide.

What is the SMILES notation for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide?

The canonical SMILES for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide is CSCCn1/c(=N/C(=O)c2cccs2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide?

The InChIKey is CUVPCLZJBRKPQH-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H16N2O3S3/c1-23-8-4-19-11-9-12-13(22-6-5-21-12)10-15(11)25-17(19)18-16(20)14-3-2-7-24-14/h2-3,7,9-10H,4-6,8H2,1H3/b18-17-.

What are the key properties of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide?

N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide has a molecular weight of 392.53 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide is sourced from PubChem (CID 41126154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).