1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea

C16H15ClFN3O2S — CID 171407713

IUPAC1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
SMILESC#CC(C)(c1ccc(Cl)cc1)c1nc(NC(=O)NCCO)sc1F
InChIInChI=1S/C16H15ClFN3O2S/c1-3-16(2,10-4-6-11(17)7-5-10)12-13(18)24-15(20-12)21-14(23)19-8-9-22/h1,4-7,22H,8-9H2,2H3,(H2,19,20,21,23)
InChIKeyPRHRRPYKGGCEKQ-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.99
Rot. Bonds5

About 1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea

1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea (PubChem CID 171407713) has the molecular formula C16H15ClFN3O2S and a molecular weight of 367.83 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
PubChem CID171407713
Molecular FormulaC16H15ClFN3O2S
Molecular Weight367.83 g/mol
Exact Mass367.06
IUPAC Name1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
SMILESC#CC(C)(c1ccc(Cl)cc1)c1nc(NC(=O)NCCO)sc1F
InChIInChI=1S/C16H15ClFN3O2S/c1-3-16(2,10-4-6-11(17)7-5-10)12-13(18)24-15(20-12)21-14(23)19-8-9-22/h1,4-7,22H,8-9H2,2H3,(H2,19,20,21,23)
InChIKeyPRHRRPYKGGCEKQ-UHFFFAOYSA-N
XLogP2.99
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 171407870
1-(4-(2-(4-Fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)-3-(2-hydroxyethyl)urea
CID 171753813
1-[4-[2-(4-Fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 171407729
1-[4-[(2R)-2-(4-fluorophenyl)but-3-en-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 175620263
1-[4-[(1S)-1-(4-fluorophenyl)prop-2-ynyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 175620264
3-(4-(2-(4-Chlorophenyl)but-3-yn-2-yl)thiazol-2-yl)-1,1-bis(2-hydroxyethyl)urea
CID 171407369
4-amino-N-(4-(2-(4-chlorophenyl)but-3-yn-2-yl)thiazol-2-yl)piperidine-1-carboxamide
CID 171407376
1-[4-[1-(4-Chlorophenyl)-1-methyl-prop-2-ynyl] thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxy-ethyl)urea
CID 171407380
1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea
CID 171407389
1-(4-(2-(4-Chlorophenyl)but-3-yn-2-yl)thiazol-2-yl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 171407393
(S)-1-(4-(2-(4-chlorophenyl)but-3-yn-2-yl)thiazol-2-yl)-3-(3-hydroxy-3-methylbutyl)urea
CID 171407396
N-(4-(2-(4-chlorophenyl)but-3-yn-2-yl)thiazol-2-yl)-4-hydroxypiperidine-1-carboxamide
CID 171407419

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea (CID 171407713) is 1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea is C#CC(C)(c1ccc(Cl)cc1)c1nc(NC(=O)NCCO)sc1F.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
The InChIKey is PRHRRPYKGGCEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O2S/c1-3-16(2,10-4-6-11(17)7-5-10)12-13(18)24-15(20-12)21-14(23)19-8-9-22/h1,4-7,22H,8-9H2,2H3,(H2,19,20,21,23).
What are the key properties of 1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea?
1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea has a molecular weight of 367.83 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-5-fluoro-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 171407713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).