carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide

About carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide

carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide (PubChem CID 158210326) has the molecular formula C25H27FN6O9S2 and a molecular weight of 638.66 g/mol. Its IUPAC name is carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide.

Molecular Properties

Compound Name	carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide
PubChem CID	158210326
Molecular Formula	C25H27FN6O9S2
Molecular Weight	638.66 g/mol
Exact Mass	638.13
IUPAC Name	carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide
SMILES	NS(=O)(=O)c1nc2cc(OCc3cn(CC(=O)NCCOCc4cccc(OCC(O)CF)c4)nn3)ccc2s1.O=C=O
InChI	InChI=1S/C24H27FN6O7S2.CO2/c25-10-18(32)15-38-19-3-1-2-16(8-19)13-36-7-6-27-23(33)12-31-11-17(29-30-31)14-37-20-4-5-22-21(9-20)28-24(39-22)40(26,34)35;2-1-3/h1-5,8-9,11,18,32H,6-7,10,12-15H2,(H,27,33)(H2,26,34,35);
InChIKey	GBZNMEOPAGPTNM-UHFFFAOYSA-N
XLogP	0.57
TPSA	214.92 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	15
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.66
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide?

The IUPAC name of carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide (CID 158210326) is carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide.

What is the SMILES notation for carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide?

The canonical SMILES for carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide is NS(=O)(=O)c1nc2cc(OCc3cn(CC(=O)NCCOCc4cccc(OCC(O)CF)c4)nn3)ccc2s1.O=C=O.

What is the InChIKey of carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide?

The InChIKey is GBZNMEOPAGPTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O7S2.CO2/c25-10-18(32)15-38-19-3-1-2-16(8-19)13-36-7-6-27-23(33)12-31-11-17(29-30-31)14-37-20-4-5-22-21(9-20)28-24(39-22)40(26,34)35;2-1-3/h1-5,8-9,11,18,32H,6-7,10,12-15H2,(H,27,33)(H2,26,34,35);.

What are the key properties of carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide?

carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide has a molecular weight of 638.66 g/mol, XLogP of 0.57, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide is sourced from PubChem (CID 158210326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).