3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide

C16H15N5O2S2 — CID 135675485

IUPAC3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
SMILESC=CCSc1nnc(NC(=O)c2cc(-c3cccc(C)c3O)n[nH]2)s1
InChIInChI=1S/C16H15N5O2S2/c1-3-7-24-16-21-20-15(25-16)17-14(23)12-8-11(18-19-12)10-6-4-5-9(2)13(10)22/h3-6,8,22H,1,7H2,2H3,(H,18,19)(H,17,20,23)
InChIKeyJIQVMMVBIOXPNL-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.47
Rot. Bonds6

About 3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide

3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide (PubChem CID 135675485) has the molecular formula C16H15N5O2S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
PubChem CID135675485
Molecular FormulaC16H15N5O2S2
Molecular Weight373.46 g/mol
Exact Mass373.07
IUPAC Name3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
SMILESC=CCSc1nnc(NC(=O)c2cc(-c3cccc(C)c3O)n[nH]2)s1
InChIInChI=1S/C16H15N5O2S2/c1-3-7-24-16-21-20-15(25-16)17-14(23)12-8-11(18-19-12)10-6-4-5-9(2)13(10)22/h3-6,8,22H,1,7H2,2H3,(H,18,19)(H,17,20,23)
InChIKeyJIQVMMVBIOXPNL-UHFFFAOYSA-N
XLogP3.47
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604
3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 135785277
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
3-(2-hydroxy-3-methylphenyl)-N-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 135675392
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645
3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697306
3-methyl-4-nitro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8003929
2-(2,3-dimethylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133209939
2-(methanesulfonamido)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100595501
3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 135785416
2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
1-(4-fluorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385218

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide (CID 135675485) is 3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide is C=CCSc1nnc(NC(=O)c2cc(-c3cccc(C)c3O)n[nH]2)s1.
What is the InChIKey of 3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is JIQVMMVBIOXPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S2/c1-3-7-24-16-21-20-15(25-16)17-14(23)12-8-11(18-19-12)10-6-4-5-9(2)13(10)22/h3-6,8,22H,1,7H2,2H3,(H,18,19)(H,17,20,23).
What are the key properties of 3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide?
3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135675485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).