N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide

C18H15N3O3S — CID 136508999

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccccc1-c1ncc(C(=O)N/N=C/c2ccc(O)c(O)c2)s1
InChIInChI=1S/C18H15N3O3S/c1-11-4-2-3-5-13(11)18-19-10-16(25-18)17(24)21-20-9-12-6-7-14(22)15(23)8-12/h2-10,22-23H,1H3,(H,21,24)/b20-9+
InChIKeyQXDZRCFEMYDTHE-AWQFTUOYSA-N
MW353.40 g/mol
LogP3.29
Rot. Bonds4

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 136508999) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID136508999
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccccc1-c1ncc(C(=O)N/N=C/c2ccc(O)c(O)c2)s1
InChIInChI=1S/C18H15N3O3S/c1-11-4-2-3-5-13(11)18-19-10-16(25-18)17(24)21-20-9-12-6-7-14(22)15(23)8-12/h2-10,22-23H,1H3,(H,21,24)/b20-9+
InChIKeyQXDZRCFEMYDTHE-AWQFTUOYSA-N
XLogP3.29
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxy-3-methylphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 136508300
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 89469976
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 135635822
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide
CID 135615101
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 136508307
3,4-dihydroxy-N-[(2-methylphenyl)methylideneamino]benzamide
CID 794492
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate
CID 139076968
N-[(3,4-dihydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 4056523
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide
CID 135982630
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136661620
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
N-[(3,4-dihydroxyphenyl)methylideneamino]-1-methylindole-3-carboxamide
CID 910419

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide (CID 136508999) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1ccccc1-c1ncc(C(=O)N/N=C/c2ccc(O)c(O)c2)s1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is QXDZRCFEMYDTHE-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11-4-2-3-5-13(11)18-19-10-16(25-18)17(24)21-20-9-12-6-7-14(22)15(23)8-12/h2-10,22-23H,1H3,(H,21,24)/b20-9+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 136508999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).