1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea

C21H19N3O4S2 — CID 175604047

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3ccccc3)cc2S(C)(=O)=O)cs1
InChIInChI=1S/C21H19N3O4S2/c1-3-20-23-19(13-29-20)24-21(26)22-17(12-25)16-10-9-15(11-18(16)30(2,27)28)14-7-5-4-6-8-14/h1,4-11,13,17,25H,12H2,2H3,(H2,22,24,26)
InChIKeyQFBGUQNRNPNUOT-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.05
Rot. Bonds6

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea (PubChem CID 175604047) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea
PubChem CID175604047
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3ccccc3)cc2S(C)(=O)=O)cs1
InChIInChI=1S/C21H19N3O4S2/c1-3-20-23-19(13-29-20)24-21(26)22-17(12-25)16-10-9-15(11-18(16)30(2,27)28)14-7-5-4-6-8-14/h1,4-11,13,17,25H,12H2,2H3,(H2,22,24,26)
InChIKeyQFBGUQNRNPNUOT-UHFFFAOYSA-N
XLogP3.05
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea (CID 175604047) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(-c3ccccc3)cc2S(C)(=O)=O)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea?
The InChIKey is QFBGUQNRNPNUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-3-20-23-19(13-29-20)24-21(26)22-17(12-25)16-10-9-15(11-18(16)30(2,27)28)14-7-5-4-6-8-14/h1,4-11,13,17,25H,12H2,2H3,(H2,22,24,26).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea has a molecular weight of 441.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-methylsulfonyl-4-phenylphenyl)ethyl]urea is sourced from PubChem (CID 175604047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).