1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea

C17H18ClN3O2S — CID 171407389

IUPAC1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea
SMILESC#C[C@@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)NCC(C)O)n1
InChIInChI=1S/C17H18ClN3O2S/c1-4-17(3,12-5-7-13(18)8-6-12)14-10-24-16(20-14)21-15(23)19-9-11(2)22/h1,5-8,10-11,22H,9H2,2-3H3,(H2,19,20,21,23)/t11?,17-/m0/s1
InChIKeyRLVZJFYZWJNGGP-KLLZUTDZSA-N
MW363.87 g/mol
LogP3.24
Rot. Bonds5

About 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea

1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea (PubChem CID 171407389) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea
PubChem CID171407389
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea
SMILESC#C[C@@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)NCC(C)O)n1
InChIInChI=1S/C17H18ClN3O2S/c1-4-17(3,12-5-7-13(18)8-6-12)14-10-24-16(20-14)21-15(23)19-9-11(2)22/h1,5-8,10-11,22H,9H2,2-3H3,(H2,19,20,21,23)/t11?,17-/m0/s1
InChIKeyRLVZJFYZWJNGGP-KLLZUTDZSA-N
XLogP3.24
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea?
The IUPAC name of 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea (CID 171407389) is 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea.
What is the SMILES notation for 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea?
The canonical SMILES for 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea is C#C[C@@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)NCC(C)O)n1.
What is the InChIKey of 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea?
The InChIKey is RLVZJFYZWJNGGP-KLLZUTDZSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-4-17(3,12-5-7-13(18)8-6-12)14-10-24-16(20-14)21-15(23)19-9-11(2)22/h1,5-8,10-11,22H,9H2,2-3H3,(H2,19,20,21,23)/t11?,17-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea?
1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea has a molecular weight of 363.87 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxypropyl)urea is sourced from PubChem (CID 171407389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).