4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid

C16H11ClN2O3S — CID 3648614

IUPAC4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(=S)[nH]c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C16H11ClN2O3S/c17-11-5-6-12-13(7-11)18-16(23)19(14(12)20)8-9-1-3-10(4-2-9)15(21)22/h1-7H,8H2,(H,18,23)(H,21,22)
InChIKeyHATCCZURVBJMLD-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.46
Rot. Bonds3

About 4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid

4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid (PubChem CID 3648614) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is 4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid
PubChem CID3648614
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(=S)[nH]c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C16H11ClN2O3S/c17-11-5-6-12-13(7-11)18-16(23)19(14(12)20)8-9-1-3-10(4-2-9)15(21)22/h1-7H,8H2,(H,18,23)(H,21,22)
InChIKeyHATCCZURVBJMLD-UHFFFAOYSA-N
XLogP3.46
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid (CID 3648614) is 4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2c(=S)[nH]c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid?
The InChIKey is HATCCZURVBJMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c17-11-5-6-12-13(7-11)18-16(23)19(14(12)20)8-9-1-3-10(4-2-9)15(21)22/h1-7H,8H2,(H,18,23)(H,21,22).
What are the key properties of 4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid?
4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid has a molecular weight of 346.80 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 3648614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).