N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide

C22H15FN4O3S — CID 18204234

IUPACN'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1)c1ccc(F)cc1
InChIInChI=1S/C22H15FN4O3S/c23-15-9-6-13(7-10-15)19(28)25-26-20(29)14-8-11-17-18(12-14)24-22(31)27(21(17)30)16-4-2-1-3-5-16/h1-12H,(H,24,31)(H,25,28)(H,26,29)
InChIKeyPZQIKAXOVCDTNC-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.26
Rot. Bonds3

About N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide

N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide (PubChem CID 18204234) has the molecular formula C22H15FN4O3S and a molecular weight of 434.45 g/mol. Its IUPAC name is N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide.

Molecular Properties

Compound NameN'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
PubChem CID18204234
Molecular FormulaC22H15FN4O3S
Molecular Weight434.45 g/mol
Exact Mass434.08
IUPAC NameN'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1)c1ccc(F)cc1
InChIInChI=1S/C22H15FN4O3S/c23-15-9-6-13(7-10-15)19(28)25-26-20(29)14-8-11-17-18(12-14)24-22(31)27(21(17)30)16-4-2-1-3-5-16/h1-12H,(H,24,31)(H,25,28)(H,26,29)
InChIKeyPZQIKAXOVCDTNC-UHFFFAOYSA-N
XLogP3.26
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
The IUPAC name of N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide (CID 18204234) is N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide.
What is the SMILES notation for N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
The canonical SMILES for N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide is O=C(NNC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1)c1ccc(F)cc1.
What is the InChIKey of N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
The InChIKey is PZQIKAXOVCDTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O3S/c23-15-9-6-13(7-10-15)19(28)25-26-20(29)14-8-11-17-18(12-14)24-22(31)27(21(17)30)16-4-2-1-3-5-16/h1-12H,(H,24,31)(H,25,28)(H,26,29).
What are the key properties of N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide has a molecular weight of 434.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide is sourced from PubChem (CID 18204234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).