1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea

C13H9Cl2N3O2S — CID 60803434

IUPAC1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ncc(C#CCO)s1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H9Cl2N3O2S/c14-8-3-4-10(15)11(6-8)17-12(20)18-13-16-7-9(21-13)2-1-5-19/h3-4,6-7,19H,5H2,(H2,16,17,18,20)
InChIKeyXWPDZYDCCBQUIG-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.44
Rot. Bonds2

About 1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea

1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea (PubChem CID 60803434) has the molecular formula C13H9Cl2N3O2S and a molecular weight of 342.21 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea
PubChem CID60803434
Molecular FormulaC13H9Cl2N3O2S
Molecular Weight342.21 g/mol
Exact Mass340.98
IUPAC Name1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ncc(C#CCO)s1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H9Cl2N3O2S/c14-8-3-4-10(15)11(6-8)17-12(20)18-13-16-7-9(21-13)2-1-5-19/h3-4,6-7,19H,5H2,(H2,16,17,18,20)
InChIKeyXWPDZYDCCBQUIG-UHFFFAOYSA-N
XLogP3.44
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.44
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

5-chloro-2-fluoro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]benzamide
CID 60801881
3-chloro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]benzamide
CID 60800822
2,6-difluoro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]benzamide
CID 60799964
2,6-difluoro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzamide
CID 82798665
2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 107963837
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 60801691
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,4-dimethylbenzamide
CID 60800833
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 60800501
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide
CID 62690565
3-(dimethylamino)-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]benzamide
CID 60801542
3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide
CID 60804564
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112603612

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea (CID 60803434) is 1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea is O=C(Nc1ncc(C#CCO)s1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea?
The InChIKey is XWPDZYDCCBQUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O2S/c14-8-3-4-10(15)11(6-8)17-12(20)18-13-16-7-9(21-13)2-1-5-19/h3-4,6-7,19H,5H2,(H2,16,17,18,20).
What are the key properties of 1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea?
1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea has a molecular weight of 342.21 g/mol, XLogP of 3.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 60803434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).