2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C19H15N3O3S — CID 146190033

IUPAC2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESN#CC(Cc1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H15N3O3S/c20-10-14(8-12-6-7-16(23)17(24)9-12)18(25)22-19-21-15(11-26-19)13-4-2-1-3-5-13/h1-7,9,11,14,23-24H,8H2,(H,21,22,25)
InChIKeyQGZIIRIDEQPTAS-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.54
Rot. Bonds5

About 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 146190033) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
PubChem CID146190033
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESN#CC(Cc1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H15N3O3S/c20-10-14(8-12-6-7-16(23)17(24)9-12)18(25)22-19-21-15(11-26-19)13-4-2-1-3-5-13/h1-7,9,11,14,23-24H,8H2,(H,21,22,25)
InChIKeyQGZIIRIDEQPTAS-UHFFFAOYSA-N
XLogP3.54
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.54
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-phenyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 146190033) is 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is N#CC(Cc1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is QGZIIRIDEQPTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c20-10-14(8-12-6-7-16(23)17(24)9-12)18(25)22-19-21-15(11-26-19)13-4-2-1-3-5-13/h1-7,9,11,14,23-24H,8H2,(H,21,22,25).
What are the key properties of 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 365.41 g/mol, XLogP of 3.54, 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-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 146190033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).