3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid

C22H19N3O3S — CID 68894366

IUPAC3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C22H19N3O3S/c1-13(2)28-19-8-6-16(11-17(19)12-23)22-24-21(25-29-22)18-7-4-15(10-14(18)3)5-9-20(26)27/h4-11,13H,1-3H3,(H,26,27)
InChIKeyUILVDVXEXHEBBD-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.94
Rot. Bonds6

About 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid

3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid (PubChem CID 68894366) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid
PubChem CID68894366
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C22H19N3O3S/c1-13(2)28-19-8-6-16(11-17(19)12-23)22-24-21(25-29-22)18-7-4-15(10-14(18)3)5-9-20(26)27/h4-11,13H,1-3H3,(H,26,27)
InChIKeyUILVDVXEXHEBBD-UHFFFAOYSA-N
XLogP4.94
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid (CID 68894366) is 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1.
What is the InChIKey of 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is UILVDVXEXHEBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-13(2)28-19-8-6-16(11-17(19)12-23)22-24-21(25-29-22)18-7-4-15(10-14(18)3)5-9-20(26)27/h4-11,13H,1-3H3,(H,26,27).
What are the key properties of 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid?
3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 405.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 68894366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).