2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide

C13H14N4O3S — CID 135412158

IUPAC2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1O
InChIInChI=1S/C13H14N4O3S/c1-7-11(21-13(14)16-7)12(19)17-15-6-8-3-4-9(18)10(5-8)20-2/h3-6,18H,1-2H3,(H2,14,16)(H,17,19)/b15-6+
InChIKeyAMHQGUWEVRTTJB-GIDUJCDVSA-N
MW306.35 g/mol
LogP1.51
Rot. Bonds4

About 2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide

2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 135412158) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID135412158
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1O
InChIInChI=1S/C13H14N4O3S/c1-7-11(21-13(14)16-7)12(19)17-15-6-8-3-4-9(18)10(5-8)20-2/h3-6,18H,1-2H3,(H2,14,16)(H,17,19)/b15-6+
InChIKeyAMHQGUWEVRTTJB-GIDUJCDVSA-N
XLogP1.51
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide (CID 135412158) is 2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide is COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1O.
What is the InChIKey of 2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is AMHQGUWEVRTTJB-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-7-11(21-13(14)16-7)12(19)17-15-6-8-3-4-9(18)10(5-8)20-2/h3-6,18H,1-2H3,(H2,14,16)(H,17,19)/b15-6+.
What are the key properties of 2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide?
2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 306.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135412158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).