4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

About 4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 41006718) has the molecular formula C26H21N3O5S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name	4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
PubChem CID	41006718
Molecular Formula	C26H21N3O5S2
Molecular Weight	519.60 g/mol
Exact Mass	519.09
IUPAC Name	4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
SMILES	C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc3c(cc21)OCCO3
InChI	InChI=1S/C26H21N3O5S2/c1-3-13-29-21-16-22-23(34-15-14-33-22)17-24(21)35-26(29)27-25(30)18-9-11-20(12-10-18)36(31,32)28(2)19-7-5-4-6-8-19/h1,4-12,16-17H,13-15H2,2H3/b27-26-
InChIKey	XKEWWFGPCWVSHQ-RQZHXJHFSA-N
XLogP	3.67
TPSA	90.20 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 41006718) is 4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of 4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The InChIKey is XKEWWFGPCWVSHQ-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H21N3O5S2/c1-3-13-29-21-16-22-23(34-15-14-33-22)17-24(21)35-26(29)27-25(30)18-9-11-20(12-10-18)36(31,32)28(2)19-7-5-4-6-8-19/h1,4-12,16-17H,13-15H2,2H3/b27-26-.

What are the key properties of 4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 519.60 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41006718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).