2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide

C19H17N3O4S — CID 146190067

IUPAC2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide
SMILESNC(=O)C(Cc1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H17N3O4S/c20-17(25)13(8-11-6-7-15(23)16(24)9-11)18(26)22-19-21-14(10-27-19)12-4-2-1-3-5-12/h1-7,9-10,13,23-24H,8H2,(H2,20,25)(H,21,22,26)
InChIKeyKHUFPCFNRROMTI-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.50
Rot. Bonds6

About 2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide

2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide (PubChem CID 146190067) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide
PubChem CID146190067
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide
SMILESNC(=O)C(Cc1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H17N3O4S/c20-17(25)13(8-11-6-7-15(23)16(24)9-11)18(26)22-19-21-14(10-27-19)12-4-2-1-3-5-12/h1-7,9-10,13,23-24H,8H2,(H2,20,25)(H,21,22,26)
InChIKeyKHUFPCFNRROMTI-UHFFFAOYSA-N
XLogP2.50
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide (CID 146190067) is 2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide is NC(=O)C(Cc1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide?
The InChIKey is KHUFPCFNRROMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c20-17(25)13(8-11-6-7-15(23)16(24)9-11)18(26)22-19-21-14(10-27-19)12-4-2-1-3-5-12/h1-7,9-10,13,23-24H,8H2,(H2,20,25)(H,21,22,26).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide?
2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide has a molecular weight of 383.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methyl]-N'-(4-phenyl-1,3-thiazol-2-yl)propanediamide is sourced from PubChem (CID 146190067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).