N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide

C20H21N3O4S2 — CID 2397168

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
SMILESC=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1
InChIInChI=1S/C20H21N3O4S2/c1-3-12-23(17-9-4-5-10-18(17)27-2)29(25,26)16-8-6-7-15(14-16)19(24)22-20-21-11-13-28-20/h3-10,14H,1,11-13H2,2H3,(H,21,22,24)
InChIKeyKQSUHQFEDXSJLU-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.91
Rot. Bonds7

About N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide (PubChem CID 2397168) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
PubChem CID2397168
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
SMILESC=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1
InChIInChI=1S/C20H21N3O4S2/c1-3-12-23(17-9-4-5-10-18(17)27-2)29(25,26)16-8-6-7-15(14-16)19(24)22-20-21-11-13-28-20/h3-10,14H,1,11-13H2,2H3,(H,21,22,24)
InChIKeyKQSUHQFEDXSJLU-UHFFFAOYSA-N
XLogP2.91
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide (CID 2397168) is N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide is C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide?
The InChIKey is KQSUHQFEDXSJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-3-12-23(17-9-4-5-10-18(17)27-2)29(25,26)16-8-6-7-15(14-16)19(24)22-20-21-11-13-28-20/h3-10,14H,1,11-13H2,2H3,(H,21,22,24).
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide has a molecular weight of 431.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide is sourced from PubChem (CID 2397168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).