4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide

C21H20ClN3O2S — CID 1176169

IUPAC4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide
SMILESCc1cc(C)c2nc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)c(C)cc2c1
InChIInChI=1S/C21H20ClN3O2S/c1-12-8-13(2)19-16(9-12)10-14(3)21(23-19)28-11-18(26)24-25-20(27)15-4-6-17(22)7-5-15/h4-10H,11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyWXXHGMCCOZUANJ-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.37
Rot. Bonds4

About 4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide

4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide (PubChem CID 1176169) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide
PubChem CID1176169
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide
SMILESCc1cc(C)c2nc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)c(C)cc2c1
InChIInChI=1S/C21H20ClN3O2S/c1-12-8-13(2)19-16(9-12)10-14(3)21(23-19)28-11-18(26)24-25-20(27)15-4-6-17(22)7-5-15/h4-10H,11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyWXXHGMCCOZUANJ-UHFFFAOYSA-N
XLogP4.37
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 40544516
N'-acetyl-2-(3-ethyl-6,8-dimethylquinolin-2-yl)sulfanylacetohydrazide
CID 860700
4-chloro-N'-[2-(2-methylphenyl)sulfanylacetyl]benzohydrazide
CID 7780155
4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 864298
2-(3-cyano-6,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 3207775
N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1138708
4-chloro-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 18284797
4-chloro-N'-[2-(4-methoxyphenyl)sulfanylacetyl]benzohydrazide
CID 26649394
N'-[2-(2,5-dichlorophenyl)sulfanylacetyl]-3-fluoro-4-methylbenzohydrazide
CID 9091295
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 35021070
4-chloro-N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4261050
4-chloro-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide
CID 5182764

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide (CID 1176169) is 4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide is Cc1cc(C)c2nc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)c(C)cc2c1.
What is the InChIKey of 4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide?
The InChIKey is WXXHGMCCOZUANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-12-8-13(2)19-16(9-12)10-14(3)21(23-19)28-11-18(26)24-25-20(27)15-4-6-17(22)7-5-15/h4-10H,11H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide?
4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide has a molecular weight of 413.93 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetyl]benzohydrazide is sourced from PubChem (CID 1176169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).