3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

C21H23N3O3S — CID 9031701

IUPAC3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc(/C=N\n2c(=S)[nH]c3ccccc3c2=O)ccc1OCC(C)C
InChIInChI=1S/C21H23N3O3S/c1-4-26-19-11-15(9-10-18(19)27-13-14(2)3)12-22-24-20(25)16-7-5-6-8-17(16)23-21(24)28/h5-12,14H,4,13H2,1-3H3,(H,23,28)/b22-12-
InChIKeyXSCAGUISVUPOFM-UUYOSTAYSA-N
MW397.50 g/mol
LogP4.37
Rot. Bonds7

About 3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 9031701) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID9031701
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc(/C=N\n2c(=S)[nH]c3ccccc3c2=O)ccc1OCC(C)C
InChIInChI=1S/C21H23N3O3S/c1-4-26-19-11-15(9-10-18(19)27-13-14(2)3)12-22-24-20(25)16-7-5-6-8-17(16)23-21(24)28/h5-12,14H,4,13H2,1-3H3,(H,23,28)/b22-12-
InChIKeyXSCAGUISVUPOFM-UUYOSTAYSA-N
XLogP4.37
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 23350628
2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione
CID 9072178
3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031863
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 5127721
3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 23376507
3-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5137683
3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3938367
3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4285543
3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4563482
3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031579
3-[(4,5-diethoxy-2-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3897658
4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid
CID 9031519

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (CID 9031701) is 3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is CCOc1cc(/C=N\n2c(=S)[nH]c3ccccc3c2=O)ccc1OCC(C)C.
What is the InChIKey of 3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is XSCAGUISVUPOFM-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-26-19-11-15(9-10-18(19)27-13-14(2)3)12-22-24-20(25)16-7-5-6-8-17(16)23-21(24)28/h5-12,14H,4,13H2,1-3H3,(H,23,28)/b22-12-.
What are the key properties of 3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 397.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 9031701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).