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

C20H16ClN3O5S — CID 4511203

IUPAC3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
SMILESCOc1cccc(C(=O)NN=Cc2sc(=O)n(Cc3cccc(C(=O)O)c3)c2Cl)c1
InChIInChI=1S/C20H16ClN3O5S/c1-29-15-7-3-5-13(9-15)18(25)23-22-10-16-17(21)24(20(28)30-16)11-12-4-2-6-14(8-12)19(26)27/h2-10H,11H2,1H3,(H,23,25)(H,26,27)
InChIKeyNKMDDLBAPJRMTQ-UHFFFAOYSA-N
MW445.88 g/mol
LogP3.08
Rot. Bonds7

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

3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid (PubChem CID 4511203) has the molecular formula C20H16ClN3O5S and a molecular weight of 445.88 g/mol. Its IUPAC name is 3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
PubChem CID4511203
Molecular FormulaC20H16ClN3O5S
Molecular Weight445.88 g/mol
Exact Mass445.05
IUPAC Name3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
SMILESCOc1cccc(C(=O)NN=Cc2sc(=O)n(Cc3cccc(C(=O)O)c3)c2Cl)c1
InChIInChI=1S/C20H16ClN3O5S/c1-29-15-7-3-5-13(9-15)18(25)23-22-10-16-17(21)24(20(28)30-16)11-12-4-2-6-14(8-12)19(26)27/h2-10H,11H2,1H3,(H,23,25)(H,26,27)
InChIKeyNKMDDLBAPJRMTQ-UHFFFAOYSA-N
XLogP3.08
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.08
H-Bond Donors ≤ 52
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-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid
CID 6879448
N-[(2,6-dichlorophenyl)methylideneamino]-3-methoxybenzamide
CID 4148096
N-(benzylideneamino)-3-methoxybenzamide
CID 3517169
N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-3-methoxybenzamide
CID 119055652
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 6026549
N-[(3,4-dichlorophenyl)methylideneamino]-3-methoxybenzamide
CID 5069524
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-methoxybenzamide
CID 139078702
N-[(4-methoxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 724961
N-[(E)-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 42995979
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 110506034
N-(butylideneamino)-3-methoxybenzamide
CID 4229837
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-methoxybenzamide
CID 126110640

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid (CID 4511203) is 3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid is COc1cccc(C(=O)NN=Cc2sc(=O)n(Cc3cccc(C(=O)O)c3)c2Cl)c1.
What is the InChIKey of 3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid?
The InChIKey is NKMDDLBAPJRMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5S/c1-29-15-7-3-5-13(9-15)18(25)23-22-10-16-17(21)24(20(28)30-16)11-12-4-2-6-14(8-12)19(26)27/h2-10H,11H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid?
3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid has a molecular weight of 445.88 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-[[(3-methoxybenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 4511203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).