5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide

C16H18ClN3O4S2 — CID 9472330

IUPAC5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)CCCCN1C(=O)CSC1=S
InChIInChI=1S/C16H18ClN3O4S2/c1-24-12-6-5-10(17)8-11(12)15(23)19-18-13(21)4-2-3-7-20-14(22)9-26-16(20)25/h5-6,8H,2-4,7,9H2,1H3,(H,18,21)(H,19,23)
InChIKeyAFKPFVVSGKKVNF-UHFFFAOYSA-N
MW415.92 g/mol
LogP2.14
Rot. Bonds7

About 5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide

5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide (PubChem CID 9472330) has the molecular formula C16H18ClN3O4S2 and a molecular weight of 415.92 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
PubChem CID9472330
Molecular FormulaC16H18ClN3O4S2
Molecular Weight415.92 g/mol
Exact Mass415.04
IUPAC Name5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)CCCCN1C(=O)CSC1=S
InChIInChI=1S/C16H18ClN3O4S2/c1-24-12-6-5-10(17)8-11(12)15(23)19-18-13(21)4-2-3-7-20-14(22)9-26-16(20)25/h5-6,8H,2-4,7,9H2,1H3,(H,18,21)(H,19,23)
InChIKeyAFKPFVVSGKKVNF-UHFFFAOYSA-N
XLogP2.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
CID 9220858
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616299
N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]pyridine-2-carbohydrazide
CID 9332113
4-fluoro-N'-[6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoyl]benzohydrazide
CID 9340752
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 9218180
N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9246485
N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide
CID 9471930
5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide
CID 9278553
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235609
N-(4-methylphenyl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9411691
5-chloro-N'-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]-2-methoxybenzohydrazide
CID 23307150

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide?
The IUPAC name of 5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide (CID 9472330) is 5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide.
What is the SMILES notation for 5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide?
The canonical SMILES for 5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide is COc1ccc(Cl)cc1C(=O)NNC(=O)CCCCN1C(=O)CSC1=S.
What is the InChIKey of 5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide?
The InChIKey is AFKPFVVSGKKVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S2/c1-24-12-6-5-10(17)8-11(12)15(23)19-18-13(21)4-2-3-7-20-14(22)9-26-16(20)25/h5-6,8H,2-4,7,9H2,1H3,(H,18,21)(H,19,23).
What are the key properties of 5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide?
5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide has a molecular weight of 415.92 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide is sourced from PubChem (CID 9472330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).