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

C21H19N3O4S2 — CID 174219609

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)cs1
InChIInChI=1S/C21H19N3O4S2/c1-3-20-23-19(13-29-20)24-21(26)22-18(12-25)15-9-7-14(8-10-15)16-5-4-6-17(11-16)30(2,27)28/h1,4-11,13,18,25H,12H2,2H3,(H2,22,24,26)
InChIKeyNALXRCCGSJKGEM-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.05
Rot. Bonds6

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea (PubChem CID 174219609) 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-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea
PubChem CID174219609
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)cs1
InChIInChI=1S/C21H19N3O4S2/c1-3-20-23-19(13-29-20)24-21(26)22-18(12-25)15-9-7-14(8-10-15)16-5-4-6-17(11-16)30(2,27)28/h1,4-11,13,18,25H,12H2,2H3,(H2,22,24,26)
InChIKeyNALXRCCGSJKGEM-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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Related Compounds

1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223252
1-[1-[4-[3-(2,2-Difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219658
1-[1-[2-(2,2-Difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604035
1-[(1R)-1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604038
1-[(1R)-1-(4-cyclohexylphenyl)-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387835
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]methyl]urea
CID 167101711
1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101742
1-[(1R)-1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101749
1-[1-[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101752
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea
CID 167101753
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea
CID 167101776
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethyl]urea
CID 167101780

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea (CID 174219609) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea?
The InChIKey is NALXRCCGSJKGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-3-20-23-19(13-29-20)24-21(26)22-18(12-25)15-9-7-14(8-10-15)16-5-4-6-17(11-16)30(2,27)28/h1,4-11,13,18,25H,12H2,2H3,(H2,22,24,26).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]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-[4-(3-methylsulfonylphenyl)phenyl]ethyl]urea is sourced from PubChem (CID 174219609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).