1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea

C16H18FN3O2S — CID 175620263

IUPAC1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
SMILESC=C[C@](C)(c1ccc(F)cc1)c1csc(NC(=O)NCCO)n1
InChIInChI=1S/C16H18FN3O2S/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-23-15(19-13)20-14(22)18-8-9-21/h3-7,10,21H,1,8-9H2,2H3,(H2,18,19,20,22)/t16-/m1/s1
InChIKeyXHXCSAKRUXOWIC-MRXNPFEDSA-N
MW335.40 g/mol
LogP2.89
Rot. Bonds6

About 1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea

1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea (PubChem CID 175620263) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
PubChem CID175620263
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
SMILESC=C[C@](C)(c1ccc(F)cc1)c1csc(NC(=O)NCCO)n1
InChIInChI=1S/C16H18FN3O2S/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-23-15(19-13)20-14(22)18-8-9-21/h3-7,10,21H,1,8-9H2,2H3,(H2,18,19,20,22)/t16-/m1/s1
InChIKeyXHXCSAKRUXOWIC-MRXNPFEDSA-N
XLogP2.89
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-{2-[4-(2-Aminoethyl)phenyl]ethyl}-1,3-thiazol-2-yl)acetamide
CID 21914885
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide
CID 72888049
N-[[3-[2-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 10544636
N-[3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 24240576
3-{2-[(cyclohexylcarbamoyl)amino]-1,3-thiazol-4-yl}-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 27454249
1-(4-Fluorobenzyl)-3-(4-((methylthio)methyl)thiazol-2-yl)urea
CID 45497731
1-[4-(1-Amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)urea
CID 49790908
1-(4-Tert-butylthiazol-2-yl)-3-phenethyl-urea
CID 482050
1-(4-(2-(4-Bromophenyl)propan-2-yl)thiazol-2-yl)-3-(2-fluoroethyl)urea
CID 171407375
2-(3-(4-(2-(4-Fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)ureido)ethanesulfona-mide
CID 171407379
1-(4-(2-(4-Chlorophenyl)but-3-yn-2-yl)-5-fluorothiazol-2-yl)-3-(2-hydroxyethyl)urea
CID 171407713
1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
CID 171407750

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea (CID 175620263) is 1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea is C=C[C@](C)(c1ccc(F)cc1)c1csc(NC(=O)NCCO)n1.
What is the InChIKey of 1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
The InChIKey is XHXCSAKRUXOWIC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-23-15(19-13)20-14(22)18-8-9-21/h3-7,10,21H,1,8-9H2,2H3,(H2,18,19,20,22)/t16-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea has a molecular weight of 335.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 175620263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).