4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid

C16H11N3O3S — CID 9031519

IUPAC4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N\n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C16H11N3O3S/c20-14-12-3-1-2-4-13(12)18-16(23)19(14)17-9-10-5-7-11(8-6-10)15(21)22/h1-9H,(H,18,23)(H,21,22)/b17-9-
InChIKeyGBILRSCFGGSRDM-MFOYZWKCSA-N
MW325.35 g/mol
LogP2.64
Rot. Bonds3

About 4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid

4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid (PubChem CID 9031519) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid
PubChem CID9031519
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N\n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C16H11N3O3S/c20-14-12-3-1-2-4-13(12)18-16(23)19(14)17-9-10-5-7-11(8-6-10)15(21)22/h1-9H,(H,18,23)(H,21,22)/b17-9-
InChIKeyGBILRSCFGGSRDM-MFOYZWKCSA-N
XLogP2.64
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one
CID 9031584
4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid
CID 9295141
3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031663
3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031952
3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031592
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 3892535
3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031863
3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031745
3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031579
3-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031963
3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031701
3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 23376507

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid?
The IUPAC name of 4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid (CID 9031519) is 4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid?
The canonical SMILES for 4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid is O=C(O)c1ccc(/C=N\n2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid?
The InChIKey is GBILRSCFGGSRDM-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H11N3O3S/c20-14-12-3-1-2-4-13(12)18-16(23)19(14)17-9-10-5-7-11(8-6-10)15(21)22/h1-9H,(H,18,23)(H,21,22)/b17-9-.
What are the key properties of 4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid?
4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid has a molecular weight of 325.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid is sourced from PubChem (CID 9031519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).