4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one

C16H12ClN3O2S — CID 86807981

IUPAC4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
SMILESO=C1N=C(N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)CS1
InChIInChI=1S/C16H12ClN3O2S/c17-11-5-3-10(4-6-11)12-8-13(14-2-1-7-22-14)20(19-12)15-9-23-16(21)18-15/h1-7,13H,8-9H2
InChIKeyVDBHJIDVRJXMJY-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.35
Rot. Bonds2

About 4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one

4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one (PubChem CID 86807981) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
PubChem CID86807981
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
SMILESO=C1N=C(N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)CS1
InChIInChI=1S/C16H12ClN3O2S/c17-11-5-3-10(4-6-11)12-8-13(14-2-1-7-22-14)20(19-12)15-9-23-16(21)18-15/h1-7,13H,8-9H2
InChIKeyVDBHJIDVRJXMJY-UHFFFAOYSA-N
XLogP4.35
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
CID 66488121
(3R)-2-(4-chlorophenyl)sulfonyl-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 7407875
2-[(5R)-2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 40882170
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
CID 95863933
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
(5-bromofuran-2-yl)-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 2952565
(5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 6547307
6-chloro-2-[3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3426398
[(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782501
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 7447846
3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 5234783

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?
The IUPAC name of 4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one (CID 86807981) is 4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?
The canonical SMILES for 4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one is O=C1N=C(N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)CS1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?
The InChIKey is VDBHJIDVRJXMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-11-5-3-10(4-6-11)12-8-13(14-2-1-7-22-14)20(19-12)15-9-23-16(21)18-15/h1-7,13H,8-9H2.
What are the key properties of 4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?
4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one has a molecular weight of 345.81 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one is sourced from PubChem (CID 86807981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).