2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide

C20H17N3O3S — CID 146190069

IUPAC2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1ccccc1-c1csc(NC(=O)C(C#N)Cc2ccc(O)c(O)c2)n1
InChIInChI=1S/C20H17N3O3S/c1-12-4-2-3-5-15(12)16-11-27-20(22-16)23-19(26)14(10-21)8-13-6-7-17(24)18(25)9-13/h2-7,9,11,14,24-25H,8H2,1H3,(H,22,23,26)
InChIKeyLNVKRJICJPWURL-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.85
Rot. Bonds5

About 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide

2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 146190069) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID146190069
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1ccccc1-c1csc(NC(=O)C(C#N)Cc2ccc(O)c(O)c2)n1
InChIInChI=1S/C20H17N3O3S/c1-12-4-2-3-5-15(12)16-11-27-20(22-16)23-19(26)14(10-21)8-13-6-7-17(24)18(25)9-13/h2-7,9,11,14,24-25H,8H2,1H3,(H,22,23,26)
InChIKeyLNVKRJICJPWURL-UHFFFAOYSA-N
XLogP3.85
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide (CID 146190069) is 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide is Cc1ccccc1-c1csc(NC(=O)C(C#N)Cc2ccc(O)c(O)c2)n1.
What is the InChIKey of 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is LNVKRJICJPWURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-12-4-2-3-5-15(12)16-11-27-20(22-16)23-19(26)14(10-21)8-13-6-7-17(24)18(25)9-13/h2-7,9,11,14,24-25H,8H2,1H3,(H,22,23,26).
What are the key properties of 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide?
2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 379.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 146190069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).