2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one

C17H12N4O2S — CID 135436145

IUPAC2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1/N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C17H12N4O2S/c1-24-17-19-13-9-5-3-7-11(13)16(23)21(17)20-14-10-6-2-4-8-12(10)18-15(14)22/h2-9H,1H3,(H,18,20,22)
InChIKeyTXRPNAMOSJVNPN-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.32
Rot. Bonds2

About 2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one

2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one (PubChem CID 135436145) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one
PubChem CID135436145
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1/N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C17H12N4O2S/c1-24-17-19-13-9-5-3-7-11(13)16(23)21(17)20-14-10-6-2-4-8-12(10)18-15(14)22/h2-9H,1H3,(H,18,20,22)
InChIKeyTXRPNAMOSJVNPN-UHFFFAOYSA-N
XLogP2.32
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one?
The IUPAC name of 2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one (CID 135436145) is 2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one?
The canonical SMILES for 2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one is CSc1nc2ccccc2c(=O)n1/N=C1\C(=O)Nc2ccccc21.
What is the InChIKey of 2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one?
The InChIKey is TXRPNAMOSJVNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-24-17-19-13-9-5-3-7-11(13)16(23)21(17)20-14-10-6-2-4-8-12(10)18-15(14)22/h2-9H,1H3,(H,18,20,22).
What are the key properties of 2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one?
2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one has a molecular weight of 336.38 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one is sourced from PubChem (CID 135436145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).