3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid

C23H16ClN3O5S — CID 6879994

IUPAC3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3cc4ccccc4cc3O)sc2=O)c1
InChIInChI=1S/C23H16ClN3O5S/c24-20-19(33-23(32)27(20)12-13-4-3-7-16(8-13)22(30)31)11-25-26-21(29)17-9-14-5-1-2-6-15(14)10-18(17)28/h1-11,28H,12H2,(H,26,29)(H,30,31)/b25-11+
InChIKeyJTKJNYPWSRXMMI-OPEKNORGSA-N
MW481.92 g/mol
LogP3.93
Rot. Bonds6

About 3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid

3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid (PubChem CID 6879994) has the molecular formula C23H16ClN3O5S and a molecular weight of 481.92 g/mol. Its IUPAC name is 3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
PubChem CID6879994
Molecular FormulaC23H16ClN3O5S
Molecular Weight481.92 g/mol
Exact Mass481.05
IUPAC Name3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3cc4ccccc4cc3O)sc2=O)c1
InChIInChI=1S/C23H16ClN3O5S/c24-20-19(33-23(32)27(20)12-13-4-3-7-16(8-13)22(30)31)11-25-26-21(29)17-9-14-5-1-2-6-15(14)10-18(17)28/h1-11,28H,12H2,(H,26,29)(H,30,31)/b25-11+
InChIKeyJTKJNYPWSRXMMI-OPEKNORGSA-N
XLogP3.93
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_C(11)', '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

3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
CID 6879448
3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
CID 4511203
N-(benzylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 689876
ethyl 2-[4-chloro-5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]acetate
CID 7424813
3-hydroxy-N-[(Z)-3-phenylpropylideneamino]naphthalene-2-carboxamide
CID 6263341
N-(1,2-diphenylethylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 141213886
N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide
CID 4511358
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3262456
3-hydroxy-N-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]naphthalene-2-carboxamide
CID 6903267
3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 4314074
N-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3875423
N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]naphthalene-1-carboxamide
CID 135646993

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid (CID 6879994) is 3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3cc4ccccc4cc3O)sc2=O)c1.
What is the InChIKey of 3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid?
The InChIKey is JTKJNYPWSRXMMI-OPEKNORGSA-N. The full InChI is InChI=1S/C23H16ClN3O5S/c24-20-19(33-23(32)27(20)12-13-4-3-7-16(8-13)22(30)31)11-25-26-21(29)17-9-14-5-1-2-6-15(14)10-18(17)28/h1-11,28H,12H2,(H,26,29)(H,30,31)/b25-11+.
What are the key properties of 3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid?
3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid has a molecular weight of 481.92 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 6879994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).