1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea

C20H18N4O3S2 — CID 169223147

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3S(=O)(=O)NC)cc2)cs1
InChIInChI=1S/C20H18N4O3S2/c1-3-19-23-18(13-28-19)24-20(25)22-12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)29(26,27)21-2/h1,4-11,13,21H,12H2,2H3,(H2,22,24,25)
InChIKeySDAFGJZCPYGSSE-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.02
Rot. Bonds6

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea (PubChem CID 169223147) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea
PubChem CID169223147
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3S(=O)(=O)NC)cc2)cs1
InChIInChI=1S/C20H18N4O3S2/c1-3-19-23-18(13-28-19)24-20(25)22-12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)29(26,27)21-2/h1,4-11,13,21H,12H2,2H3,(H2,22,24,25)
InChIKeySDAFGJZCPYGSSE-UHFFFAOYSA-N
XLogP3.02
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea
CID 167101317
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101321
1-[[4-(1,1-Dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101710
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea
CID 169223136
1-[[4-(2-Cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223202
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]cyclohexyl]methyl]urea
CID 171400976
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea
CID 171401013
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea
CID 171401033
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea
CID 174219609
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea
CID 175604046
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea
CID 175604047
1-[4-[2-(4-Methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
CID 175619592

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea (CID 169223147) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea is C#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3S(=O)(=O)NC)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea?
The InChIKey is SDAFGJZCPYGSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-3-19-23-18(13-28-19)24-20(25)22-12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)29(26,27)21-2/h1,4-11,13,21H,12H2,2H3,(H2,22,24,25).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea has a molecular weight of 426.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 169223147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).