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

C19H14ClN3O5S — CID 6879448

IUPAC3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3cccc(O)c3)sc2=O)c1
InChIInChI=1S/C19H14ClN3O5S/c20-16-15(9-21-22-17(25)12-4-2-6-14(24)8-12)29-19(28)23(16)10-11-3-1-5-13(7-11)18(26)27/h1-9,24H,10H2,(H,22,25)(H,26,27)/b21-9+
InChIKeyUTDIUCBMMDBSPR-ZVBGSRNCSA-N
MW431.86 g/mol
LogP2.78
Rot. Bonds6

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

3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid (PubChem CID 6879448) has the molecular formula C19H14ClN3O5S and a molecular weight of 431.86 g/mol. Its IUPAC name is 3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
PubChem CID6879448
Molecular FormulaC19H14ClN3O5S
Molecular Weight431.86 g/mol
Exact Mass431.03
IUPAC Name3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3cccc(O)c3)sc2=O)c1
InChIInChI=1S/C19H14ClN3O5S/c20-16-15(9-21-22-17(25)12-4-2-6-14(24)8-12)29-19(28)23(16)10-11-3-1-5-13(7-11)18(26)27/h1-9,24H,10H2,(H,22,25)(H,26,27)/b21-9+
InChIKeyUTDIUCBMMDBSPR-ZVBGSRNCSA-N
XLogP2.78
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
CID 4511203
3-[[4-chloro-5-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
CID 6879994
N-[(2-chloro-5-phenylthiophen-3-yl)methylideneamino]-3-hydroxybenzamide
CID 1237486
N-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-hydroxybenzamide
CID 9234451
N-[[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-2-cyanoacetamide
CID 4511358
N-[(E)-benzylideneamino]-3-hydroxybenzamide
CID 6869110
3-hydroxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6911496
N-[(3-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 724894
3-hydroxy-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 6911453
3-hydroxy-N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide
CID 6911488
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-hydroxybenzamide
CID 135852734
N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]-3-hydroxybenzamide
CID 135795602

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid (CID 6879448) is 3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3cccc(O)c3)sc2=O)c1.
What is the InChIKey of 3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid?
The InChIKey is UTDIUCBMMDBSPR-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H14ClN3O5S/c20-16-15(9-21-22-17(25)12-4-2-6-14(24)8-12)29-19(28)23(16)10-11-3-1-5-13(7-11)18(26)27/h1-9,24H,10H2,(H,22,25)(H,26,27)/b21-9+.
What are the key properties of 3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid?
3-[[4-chloro-5-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid has a molecular weight of 431.86 g/mol, XLogP of 2.78, 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-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 6879448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).