2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide

C21H22N4O4S — CID 46652877

IUPAC2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NNC(=O)c1ccccc1O
InChIInChI=1S/C21H22N4O4S/c26-17-11-6-4-9-15(17)19(28)24-23-18(27)12-2-1-7-13-25-20(29)14-8-3-5-10-16(14)22-21(25)30/h3-6,8-11,26H,1-2,7,12-13H2,(H,22,30)(H,23,27)(H,24,28)
InChIKeySBNUWVQSHGITQA-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.79
Rot. Bonds7

About 2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide

2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide (PubChem CID 46652877) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide.

Molecular Properties

Compound Name2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide
PubChem CID46652877
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NNC(=O)c1ccccc1O
InChIInChI=1S/C21H22N4O4S/c26-17-11-6-4-9-15(17)19(28)24-23-18(27)12-2-1-7-13-25-20(29)14-8-3-5-10-16(14)22-21(25)30/h3-6,8-11,26H,1-2,7,12-13H2,(H,22,30)(H,23,27)(H,24,28)
InChIKeySBNUWVQSHGITQA-UHFFFAOYSA-N
XLogP2.79
TPSA116.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide with MolForge

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Related Compounds

3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 55646127
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide
CID 24665687
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 30550914
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide?
The IUPAC name of 2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide (CID 46652877) is 2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide.
What is the SMILES notation for 2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide?
The canonical SMILES for 2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide is O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NNC(=O)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide?
The InChIKey is SBNUWVQSHGITQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-17-11-6-4-9-15(17)19(28)24-23-18(27)12-2-1-7-13-25-20(29)14-8-3-5-10-16(14)22-21(25)30/h3-6,8-11,26H,1-2,7,12-13H2,(H,22,30)(H,23,27)(H,24,28).
What are the key properties of 2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide?
2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide has a molecular weight of 426.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide is sourced from PubChem (CID 46652877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).