N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine

C19H19N3O4S2 — CID 162659028

IUPACN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(OC)c(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c1
InChIInChI=1S/C19H19N3O4S2/c1-25-15-6-9-18(26-2)14(10-15)11-20-22-19-21-17(12-27-19)13-4-7-16(8-5-13)28(3,23)24/h4-12H,1-3H3,(H,21,22)/b20-11+
InChIKeyLRNJNXWJQXEBKI-RGVLZGJSSA-N
MW417.51 g/mol
LogP3.68
Rot. Bonds7

About N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine

N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine (PubChem CID 162659028) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
PubChem CID162659028
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC NameN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(OC)c(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c1
InChIInChI=1S/C19H19N3O4S2/c1-25-15-6-9-18(26-2)14(10-15)11-20-22-19-21-17(12-27-19)13-4-7-16(8-5-13)28(3,23)24/h4-12H,1-3H3,(H,21,22)/b20-11+
InChIKeyLRNJNXWJQXEBKI-RGVLZGJSSA-N
XLogP3.68
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine (CID 162659028) is N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine is COc1ccc(OC)c(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c1.
What is the InChIKey of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine?
The InChIKey is LRNJNXWJQXEBKI-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-25-15-6-9-18(26-2)14(10-15)11-20-22-19-21-17(12-27-19)13-4-7-16(8-5-13)28(3,23)24/h4-12H,1-3H3,(H,21,22)/b20-11+.
What are the key properties of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine?
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine has a molecular weight of 417.51 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 162659028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).