[(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride

C14H16ClN3O4S — CID 141451056

IUPAC[(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
SMILESCc1ncsc1C(=O)OC/C=N/NCc1ccc(O)cc1O.Cl
InChIInChI=1S/C14H15N3O4S.ClH/c1-9-13(22-8-15-9)14(20)21-5-4-16-17-7-10-2-3-11(18)6-12(10)19;/h2-4,6,8,17-19H,5,7H2,1H3;1H/b16-4+;
InChIKeyCRWKTOPJIFYULX-CQCNNJTASA-N
MW357.82 g/mol
LogP2.22
Rot. Bonds6

About [(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride

[(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride (PubChem CID 141451056) has the molecular formula C14H16ClN3O4S and a molecular weight of 357.82 g/mol. Its IUPAC name is [(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
PubChem CID141451056
Molecular FormulaC14H16ClN3O4S
Molecular Weight357.82 g/mol
Exact Mass357.06
IUPAC Name[(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
SMILESCc1ncsc1C(=O)OC/C=N/NCc1ccc(O)cc1O.Cl
InChIInChI=1S/C14H15N3O4S.ClH/c1-9-13(22-8-15-9)14(20)21-5-4-16-17-7-10-2-3-11(18)6-12(10)19;/h2-4,6,8,17-19H,5,7H2,1H3;1H/b16-4+;
InChIKeyCRWKTOPJIFYULX-CQCNNJTASA-N
XLogP2.22
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 [(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride?
The IUPAC name of [(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride (CID 141451056) is [(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride.
What is the SMILES notation for [(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride?
The canonical SMILES for [(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride is Cc1ncsc1C(=O)OC/C=N/NCc1ccc(O)cc1O.Cl.
What is the InChIKey of [(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride?
The InChIKey is CRWKTOPJIFYULX-CQCNNJTASA-N. The full InChI is InChI=1S/C14H15N3O4S.ClH/c1-9-13(22-8-15-9)14(20)21-5-4-16-17-7-10-2-3-11(18)6-12(10)19;/h2-4,6,8,17-19H,5,7H2,1H3;1H/b16-4+;.
What are the key properties of [(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride?
[(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride has a molecular weight of 357.82 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2,4-dihydroxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 141451056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).